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2-{[(dodecylsulfanyl)methanethioyl]sulfanyl}propanoic acid

2-{[(dodecylsulfanyl)methanethioyl]sulfanyl}propanoic acid

CAS: 558484-21-2

Formula: C16H30O2S3

SMILES: CCCCCCCCCCCCSC(=S)SC(C)C(O)=O

IUPAC: 2-{[(dodecylsulfanyl)methanethioyl]sulfanyl}propanoic acid

InChI: InChI=1/C16H30O2S3/c1-3-4-5-6-7-8-9-10-11-12-13-20-16(19)21-14(2)15(17)18/h14H,3-13H2,1-2H3,(H,17,18)

Composition: C (54.81%), H (8.63%), O (9.13%), S (27.43%)

Molar Mass: 350.59

Atom Count: 51

Heavy Atom Count: 21

Properties
Properties
Common Names N/A
Aromatic Ring Count 0
Asymmetric Atom Count 1
Exact Mass 350.140793728
Formal Charge 0
FSP3 0.87
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 1
InChIKey CFCFZJHCTNKHGJ-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity 101.08
Topological Polar Surface Area 37.3
Polarizability 40.34
Ring Count 0
Rotatable Bond Count 15

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