1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]ethanol

C12H17ClOS — CID 63814172

IUPAC1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]ethanol
SMILESCC(C)CSc1ccc(C(C)O)cc1Cl
InChIInChI=1S/C12H17ClOS/c1-8(2)7-15-12-5-4-10(9(3)14)6-11(12)13/h4-6,8-9,14H,7H2,1-3H3
InChIKeyQKYLQBBRGANOIO-UHFFFAOYSA-N
MW244.79 g/mol
LogP4.14
Rot. Bonds4

About 1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]ethanol

1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]ethanol (PubChem CID 63814172) has the molecular formula C12H17ClOS and a molecular weight of 244.79 g/mol. Its IUPAC name is 1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]ethanol.

Molecular Properties

Compound Name1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]ethanol
PubChem CID63814172
Molecular FormulaC12H17ClOS
Molecular Weight244.79 g/mol
Exact Mass244.07
IUPAC Name1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]ethanol
SMILESCC(C)CSc1ccc(C(C)O)cc1Cl
InChIInChI=1S/C12H17ClOS/c1-8(2)7-15-12-5-4-10(9(3)14)6-11(12)13/h4-6,8-9,14H,7H2,1-3H3
InChIKeyQKYLQBBRGANOIO-UHFFFAOYSA-N
XLogP4.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-butylsulfanyl-3-chlorophenyl)ethanol
CID 63835923
3-[2-chloro-4-(1-hydroxyethyl)phenyl]sulfanylbutan-2-ol
CID 107772304
1-(4-amino-3-chlorophenyl)ethanol
CID 126971129
1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]propan-2-amine
CID 81160849
1-[4-(bromomethyl)-3-chlorophenyl]ethanol
CID 54433741
(1S)-1-[3-chloro-4-(2-methylphenyl)sulfanylphenyl]ethanol
CID 55239857
(1R)-1-[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]ethanol
CID 78951858
1-(3-chloro-4-cyclohexylsulfanylphenyl)ethanol
CID 63835939
(1S)-1-[4-(3-bromophenyl)sulfanyl-3-chlorophenyl]ethanol
CID 78951361
1-(3-chloro-4-ethoxyphenyl)ethanol
CID 82076442
(1S)-1-[3-chloro-4-[ethyl(2-methylpropyl)amino]phenyl]ethanol
CID 78939599
1-(3-chloro-4-quinazolin-4-ylsulfanylphenyl)ethanol
CID 63835578

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]ethanol?
The IUPAC name of 1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]ethanol (CID 63814172) is 1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]ethanol.
What is the SMILES notation for 1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]ethanol?
The canonical SMILES for 1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]ethanol is CC(C)CSc1ccc(C(C)O)cc1Cl.
What is the InChIKey of 1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]ethanol?
The InChIKey is QKYLQBBRGANOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClOS/c1-8(2)7-15-12-5-4-10(9(3)14)6-11(12)13/h4-6,8-9,14H,7H2,1-3H3.
What are the key properties of 1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]ethanol?
1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]ethanol has a molecular weight of 244.79 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]ethanol is sourced from PubChem (CID 63814172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).