phenylmethanethiol

C7H8S — CID 7509

IUPACphenylmethanethiol
SMILESSCc1ccccc1
InChIInChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyUENWRTRMUIOCKN-UHFFFAOYSA-N
MW124.21 g/mol
LogP2.12
Rot. Bonds1

About phenylmethanethiol

phenylmethanethiol (PubChem CID 7509) has the molecular formula C7H8S and a molecular weight of 124.21 g/mol. Its IUPAC name is phenylmethanethiol.

Molecular Properties

Compound Namephenylmethanethiol
PubChem CID7509
Molecular FormulaC7H8S
Molecular Weight124.21 g/mol
Exact Mass124.03
IUPAC Namephenylmethanethiol
SMILESSCc1ccccc1
InChIInChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyUENWRTRMUIOCKN-UHFFFAOYSA-N
XLogP2.12
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.21
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenylmethanethiol?
The IUPAC name of phenylmethanethiol (CID 7509) is phenylmethanethiol.
What is the SMILES notation for phenylmethanethiol?
The canonical SMILES for phenylmethanethiol is SCc1ccccc1.
What is the InChIKey of phenylmethanethiol?
The InChIKey is UENWRTRMUIOCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2.
What are the key properties of phenylmethanethiol?
phenylmethanethiol has a molecular weight of 124.21 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethanethiol is sourced from PubChem (CID 7509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).