2-[(3-fluorophenyl)methylsulfanyl]ethanol

C9H11FOS — CID 12779321

IUPAC2-[(3-fluorophenyl)methylsulfanyl]ethanol
SMILESOCCSCc1cccc(F)c1
InChIInChI=1S/C9H11FOS/c10-9-3-1-2-8(6-9)7-12-5-4-11/h1-3,6,11H,4-5,7H2
InChIKeyWPHAPQOGPSLSLL-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.05
Rot. Bonds4

About 2-[(3-fluorophenyl)methylsulfanyl]ethanol

2-[(3-fluorophenyl)methylsulfanyl]ethanol (PubChem CID 12779321) has the molecular formula C9H11FOS and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]ethanol
PubChem CID12779321
Molecular FormulaC9H11FOS
Molecular Weight186.25 g/mol
Exact Mass186.05
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]ethanol
SMILESOCCSCc1cccc(F)c1
InChIInChI=1S/C9H11FOS/c10-9-3-1-2-8(6-9)7-12-5-4-11/h1-3,6,11H,4-5,7H2
InChIKeyWPHAPQOGPSLSLL-UHFFFAOYSA-N
XLogP2.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-fluorophenyl)methylsulfanyl]pentanoic acid
CID 117097942
(2R)-2-amino-3-[(3-fluorophenyl)methylsulfanyl]propan-1-ol
CID 54404619
3-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide
CID 82178387
2-[2-[(3-fluorophenyl)methylsulfanyl]ethyl]pyridine
CID 78860419
2-[(3-bromo-4-fluorophenyl)methylsulfanyl]ethanol
CID 43502496
1-fluoro-3-[(3-fluorophenyl)methylsulfanyl]benzene
CID 91656520
2-[(2,5-difluorophenyl)methylsulfanyl]ethanol
CID 61035614
4-[(3-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide
CID 82178648
2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65442084
2-[(2-amino-4-fluorophenyl)methylsulfanyl]ethanol
CID 64770405
3-fluoro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline
CID 63517278
N-[2-(4-chlorophenyl)ethyl]-3-[(3-fluorophenyl)methylsulfanyl]propanamide
CID 3512806

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]ethanol?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]ethanol (CID 12779321) is 2-[(3-fluorophenyl)methylsulfanyl]ethanol.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]ethanol?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]ethanol is OCCSCc1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]ethanol?
The InChIKey is WPHAPQOGPSLSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FOS/c10-9-3-1-2-8(6-9)7-12-5-4-11/h1-3,6,11H,4-5,7H2.
What are the key properties of 2-[(3-fluorophenyl)methylsulfanyl]ethanol?
2-[(3-fluorophenyl)methylsulfanyl]ethanol has a molecular weight of 186.25 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfanyl]ethanol is sourced from PubChem (CID 12779321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).