1-(4-chloro-2-fluorophenyl)-4-ethylsulfanylbutan-2-ol

C12H16ClFOS — CID 114852759

IUPAC1-(4-chloro-2-fluorophenyl)-4-ethylsulfanylbutan-2-ol
SMILESCCSCCC(O)Cc1ccc(Cl)cc1F
InChIInChI=1S/C12H16ClFOS/c1-2-16-6-5-11(15)7-9-3-4-10(13)8-12(9)14/h3-4,8,11,15H,2,5-7H2,1H3
InChIKeyKJJIGWDYISCBBZ-UHFFFAOYSA-N
MW262.78 g/mol
LogP3.53
Rot. Bonds6

About 1-(4-chloro-2-fluorophenyl)-4-ethylsulfanylbutan-2-ol

1-(4-chloro-2-fluorophenyl)-4-ethylsulfanylbutan-2-ol (PubChem CID 114852759) has the molecular formula C12H16ClFOS and a molecular weight of 262.78 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-4-ethylsulfanylbutan-2-ol.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-4-ethylsulfanylbutan-2-ol
PubChem CID114852759
Molecular FormulaC12H16ClFOS
Molecular Weight262.78 g/mol
Exact Mass262.06
IUPAC Name1-(4-chloro-2-fluorophenyl)-4-ethylsulfanylbutan-2-ol
SMILESCCSCCC(O)Cc1ccc(Cl)cc1F
InChIInChI=1S/C12H16ClFOS/c1-2-16-6-5-11(15)7-9-3-4-10(13)8-12(9)14/h3-4,8,11,15H,2,5-7H2,1H3
InChIKeyKJJIGWDYISCBBZ-UHFFFAOYSA-N
XLogP3.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 53.53
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

1-(4-chloro-2-fluorophenyl)-4-methylsulfanylbutan-2-ol
CID 114852183
1-(4-chloro-2-fluorophenyl)butan-2-ol
CID 114852176
4-amino-1-(4-chloro-2-fluorophenyl)butan-2-ol
CID 114852702
1-(4-chloro-2-fluorophenyl)-3-ethylsulfanylpropan-1-ol
CID 116504660
1-(4-chloro-2-fluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol
CID 114854652
1-(3-chloro-4-pyridinyl)-4-ethylsulfanylbutan-2-ol
CID 116504536
1-(4-chloro-2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 105132898
1-(2,4-dichlorophenyl)pentan-2-ol
CID 60798287
1-(4-chloro-2-fluorophenyl)-3-(4-chlorophenoxy)propan-2-ol
CID 105132914
4-[(4-chloro-2-fluorophenyl)methylsulfanyl]butan-2-amine
CID 114849731
1-(4-chloro-2-fluorophenyl)-3-pyridin-4-ylpropan-2-ol
CID 114854587
1-(4-chloro-2-fluorophenyl)-3-(2-methoxyphenyl)propan-2-ol
CID 114854536

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-4-ethylsulfanylbutan-2-ol?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-4-ethylsulfanylbutan-2-ol (CID 114852759) is 1-(4-chloro-2-fluorophenyl)-4-ethylsulfanylbutan-2-ol.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-4-ethylsulfanylbutan-2-ol?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-4-ethylsulfanylbutan-2-ol is CCSCCC(O)Cc1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-4-ethylsulfanylbutan-2-ol?
The InChIKey is KJJIGWDYISCBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFOS/c1-2-16-6-5-11(15)7-9-3-4-10(13)8-12(9)14/h3-4,8,11,15H,2,5-7H2,1H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-4-ethylsulfanylbutan-2-ol?
1-(4-chloro-2-fluorophenyl)-4-ethylsulfanylbutan-2-ol has a molecular weight of 262.78 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-4-ethylsulfanylbutan-2-ol is sourced from PubChem (CID 114852759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).