2-Phenylethanethiol

C8H10S — CID 78126

IUPAC2-phenylethanethiol
SMILESC1=CC=C(C=C1)CCS
InChIInChI=1S/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyZMRFRBHYXOQLDK-UHFFFAOYSA-N
MW138.23 g/mol
LogP2.60
Rot. Bonds2

About 2-Phenylethanethiol

2-Phenylethanethiol (PubChem CID 78126) has the molecular formula C8H10S and a molecular weight of 138.23 g/mol. Its IUPAC name is 2-phenylethanethiol.

Molecular Properties

Compound Name2-Phenylethanethiol
PubChem CID78126
Molecular FormulaC8H10S
Molecular Weight138.23 g/mol
Exact Mass138.05
IUPAC Name2-phenylethanethiol
SMILESC1=CC=C(C=C1)CCS
InChIInChI=1S/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyZMRFRBHYXOQLDK-UHFFFAOYSA-N
XLogP2.60
TPSA1.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity65

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.23
LogP ≤ 52.60
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 2-Phenylethanethiol?
The IUPAC name of 2-Phenylethanethiol (CID 78126) is 2-phenylethanethiol.
What is the SMILES notation for 2-Phenylethanethiol?
The canonical SMILES for 2-Phenylethanethiol is C1=CC=C(C=C1)CCS.
What is the InChIKey of 2-Phenylethanethiol?
The InChIKey is ZMRFRBHYXOQLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2.
What are the key properties of 2-Phenylethanethiol?
2-Phenylethanethiol has a molecular weight of 138.23 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Phenylethanethiol is sourced from PubChem (CID 78126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).