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4-cyano-4-{[(dodecylsulfanyl)methanethioyl]sulfanyl}-4-methylbutanoic acid

4-cyano-4-{[(dodecylsulfanyl)methanethioyl]sulfanyl}-4-methylbutanoic acid

CAS: 870196-80-8

Formula: C19H33NO2S3

SMILES: CCCCCCCCCCCCSC(=S)SC(C)(CCC(O)=O)C#N

IUPAC: 4-cyano-4-{[(dodecylsulfanyl)methanethioyl]sulfanyl}-4-methylbutanoic acid

InChI: InChI=1/C19H33NO2S3/c1-3-4-5-6-7-8-9-10-11-12-15-24-18(23)25-19(2,16-20)14-13-17(21)22/h3-15H2,1-2H3,(H,21,22)

Composition: C (56.54%), H (8.24%), N (3.47%), O (7.93%), S (23.83%)

Molar Mass: 403.66

Atom Count: 58

Heavy Atom Count: 25

Properties
Properties
Common Names N/A
Aromatic Ring Count 0
Asymmetric Atom Count 1
Exact Mass 403.167342829
Formal Charge 0
FSP3 0.84
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
InChIKey RNTXYZIABJIFKQ-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity 115.56
Topological Polar Surface Area 61.09
Polarizability 45.71
Ring Count 0
Rotatable Bond Count 17

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