COMPOUND: C11112
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Entry
C11112 Compound
Name
Isoprothiolane sulfoxide;
Propanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) ester, 5-oxide
Formula
C12H18O5S2
Exact mass
306.0596
Mol weight
306.3983
Structure
Mol file
KCF file
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CAS:
52303-69-2
PubChem:
13294
ChEBI:
6048
NIKKAJI:
J1.569.879I
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KCF data
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ATOM 19
1 S2x S 25.6855 -22.1430
2 C2y C 26.1192 -20.8117
3 S2x S 24.9888 -19.9826
4 C1x C 23.8515 -20.8117
5 C1x C 24.2851 -22.1430
6 C2c C 27.3250 -20.1023
7 C7a C 28.5354 -20.8059
8 O7a O 29.7458 -20.1023
9 C1c C 30.9561 -20.8059
10 C1a C 32.1665 -20.1023
11 C7a C 27.3250 -18.7090
12 O7a O 28.5354 -18.0124
13 C1c C 28.5354 -16.6190
14 C1a C 29.7458 -15.9153
15 O6a O 28.5283 -22.2063
16 C1a C 30.9491 -22.2063
17 O6a O 26.1077 -18.0124
18 C1a C 27.3181 -15.9153
19 O3c O 26.6706 -23.1352
BOND 19
1 4 5 1
2 9 10 1
3 5 1 1
4 6 11 1
5 11 12 1
6 2 6 2
7 12 13 1
8 1 2 1
9 13 14 1
10 6 7 1
11 7 15 2
12 2 3 1
13 9 16 1
14 7 8 1
15 11 17 2
16 3 4 1
17 13 18 1
18 8 9 1
19 1 19 2
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