2-(4-Methylsulfanylphenyl)ethanol

HCID 2760086

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 81227-89-6
Standard SMILES: CSc1ccc(CCO)cc1
InChIKey: XYFNPBXIECQOSZ-UHFFFAOYSA-N
Molecular formula: C9H12OS
Average molar mass: 168.26 g/mol
Monoisotopic mass: 168.060886

Names & identifiers

Preferred name: 2-(4-Methylsulfanylphenyl)ethanol
IUPAC: 2-(4-methylsulfanylphenyl)ethanol

Names & synonyms

81227-89-64-(Methylthio)phenethyl alcohol2-(4-methylsulfanylphenyl)ethanol2-[4-(methylsulfanyl)phenyl]ethan-1-olBenzeneethanol, 4-(methylthio)-MFCD062011194-(methylthio)benzeneethanol4-methylthiophenethyl alcohol4-(Methylthio)phenethylalcoholSCHEMBL1097266SCHEMBL5180634DTXSID50375018

Show more names

XYFNPBXIECQOSZ-UHFFFAOYSA-N2-(4-(Methylthio)phenyl)ethan-1-olAKOS0141966422-[4-(methylmercapto)phenyl]-1-ethanol2-[4-(methylsulfanyl)phenyl]-1-ethanolCS-0225826EN300-1250420F398581

Database identifiers

CAS: 81227-89-6
PubChem CID: 2760086
DTXSID: DTXSID50375018
Nikkaji: J1.860.517A

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 45.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 97.7

Related reactions

10 records

New reaction record

HRID 142531As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 568880As reactantuspto-grants-1988_03

HRID 695463As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 987324As reactantuspto-grants-2003_10

HRID 1595532As productuspto-grants-2001_09

HRID 1595533As reactantuspto-grants-2001_09

HRID 1721906As reactantuspto-grants-1989_08

HRID 1905971As reactantuspto-grants-1987_03

Compound notes

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