3-phenylpropylsulfanylmethanedithioic acid

C10H12S3 — CID 88779930

IUPAC3-phenylpropylsulfanylmethanedithioic acid
SMILESS=C(S)SCCCc1ccccc1
InChIInChI=1S/C10H12S3/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
InChIKeyZMAOQCRHVPCHNV-UHFFFAOYSA-N
MW228.41 g/mol
LogP3.57
Rot. Bonds4

About 3-phenylpropylsulfanylmethanedithioic acid

3-phenylpropylsulfanylmethanedithioic acid (PubChem CID 88779930) has the molecular formula C10H12S3 and a molecular weight of 228.41 g/mol. Its IUPAC name is 3-phenylpropylsulfanylmethanedithioic acid.

Molecular Properties

Compound Name3-phenylpropylsulfanylmethanedithioic acid
PubChem CID88779930
Molecular FormulaC10H12S3
Molecular Weight228.41 g/mol
Exact Mass228.01
IUPAC Name3-phenylpropylsulfanylmethanedithioic acid
SMILESS=C(S)SCCCc1ccccc1
InChIInChI=1S/C10H12S3/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
InChIKeyZMAOQCRHVPCHNV-UHFFFAOYSA-N
XLogP3.57
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

S-(3-phenylpropyl) ethanethioate
CID 11008825
4-phenylbutylbenzene
CID 141301927
2-phenylethyl benzenecarbodithioate
CID 23390622
1,4-bis(3-phenylpropyl)benzene
CID 59467322
hafnium;4-phenylbutylbenzene
CID 175889972
methane;4-phenylbutylbenzene
CID 173386802
CID 159131095
CID 159131095
benzylsulfanylmethanedithioic acid;propanoic acid
CID 159530918
3-(3-phenylpropylsulfanyl)propanoic acid
CID 24691537
isothiocyanic acid;3-phenylpropylsulfanylbenzene
CID 87949810
sodium 3-phenylpropan-1-olate
CID 23689377
1,9-diphenylnonan-5-one
CID 23467830

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropylsulfanylmethanedithioic acid?
The IUPAC name of 3-phenylpropylsulfanylmethanedithioic acid (CID 88779930) is 3-phenylpropylsulfanylmethanedithioic acid.
What is the SMILES notation for 3-phenylpropylsulfanylmethanedithioic acid?
The canonical SMILES for 3-phenylpropylsulfanylmethanedithioic acid is S=C(S)SCCCc1ccccc1.
What is the InChIKey of 3-phenylpropylsulfanylmethanedithioic acid?
The InChIKey is ZMAOQCRHVPCHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12S3/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12).
What are the key properties of 3-phenylpropylsulfanylmethanedithioic acid?
3-phenylpropylsulfanylmethanedithioic acid has a molecular weight of 228.41 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropylsulfanylmethanedithioic acid is sourced from PubChem (CID 88779930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).