phenyl(phenylsulfanyl)methanethiol

C13H12S2 — CID 54438170

IUPACphenyl(phenylsulfanyl)methanethiol
SMILESSC(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C13H12S2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10,13-14H
InChIKeyWMESLMSCTSMUOC-UHFFFAOYSA-N
MW232.37 g/mol
LogP4.41
Rot. Bonds3

About phenyl(phenylsulfanyl)methanethiol

phenyl(phenylsulfanyl)methanethiol (PubChem CID 54438170) has the molecular formula C13H12S2 and a molecular weight of 232.37 g/mol. Its IUPAC name is phenyl(phenylsulfanyl)methanethiol.

Molecular Properties

Compound Namephenyl(phenylsulfanyl)methanethiol
PubChem CID54438170
Molecular FormulaC13H12S2
Molecular Weight232.37 g/mol
Exact Mass232.04
IUPAC Namephenyl(phenylsulfanyl)methanethiol
SMILESSC(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C13H12S2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10,13-14H
InChIKeyWMESLMSCTSMUOC-UHFFFAOYSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[chloro(phenyl)methyl]sulfanylbenzene
CID 12914700
phenyl-[4-[phenyl(sulfanyl)methyl]phenyl]methanethiol
CID 10403885
1-phenyl-3,3-bis(phenylsulfanyl)propan-1-ol
CID 11291133
2-phenyl-2-phenylsulfanylethanol
CID 11264720
1-phenylprop-2-ynylsulfanylbenzene
CID 101226284
[[phenyl(phenylsulfanyl)methyl]sulfonyl-phenylsulfanylmethyl]benzene
CID 57348808
1-fluoro-4-[(R)-phenyl(phenylsulfanyl)methyl]benzene
CID 134849362
[cyclopenta-2,4-dien-1-yl(phenyl)methyl]sulfanylbenzene
CID 12713629
(2S)-2-phenyl-2-phenylsulfanylacetate
CID 7345805
1-[(1-hydroxycyclohexyl)-phenylsulfanylmethyl]cyclohexan-1-ol
CID 15445550
(2S,3R)-2-hydroxy-3-phenyl-3-phenylsulfanylpropanoic acid
CID 11550833
S-phenyl 2-phenyl-2-phenylsulfanylethanethioate
CID 12597831

Frequently Asked Questions

What is the IUPAC name of phenyl(phenylsulfanyl)methanethiol?
The IUPAC name of phenyl(phenylsulfanyl)methanethiol (CID 54438170) is phenyl(phenylsulfanyl)methanethiol.
What is the SMILES notation for phenyl(phenylsulfanyl)methanethiol?
The canonical SMILES for phenyl(phenylsulfanyl)methanethiol is SC(Sc1ccccc1)c1ccccc1.
What is the InChIKey of phenyl(phenylsulfanyl)methanethiol?
The InChIKey is WMESLMSCTSMUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12S2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10,13-14H.
What are the key properties of phenyl(phenylsulfanyl)methanethiol?
phenyl(phenylsulfanyl)methanethiol has a molecular weight of 232.37 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl(phenylsulfanyl)methanethiol is sourced from PubChem (CID 54438170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).