3-[2-chloro-4-(1-hydroxyethyl)phenyl]sulfanylbutan-2-ol

C12H17ClO2S — CID 107772304

IUPAC3-[2-chloro-4-(1-hydroxyethyl)phenyl]sulfanylbutan-2-ol
SMILESCC(O)c1ccc(SC(C)C(C)O)c(Cl)c1
InChIInChI=1S/C12H17ClO2S/c1-7(14)9(3)16-12-5-4-10(8(2)15)6-11(12)13/h4-9,14-15H,1-3H3
InChIKeyBKHHBNCEYRAMCN-UHFFFAOYSA-N
MW260.79 g/mol
LogP3.25
Rot. Bonds4

About 3-[2-chloro-4-(1-hydroxyethyl)phenyl]sulfanylbutan-2-ol

3-[2-chloro-4-(1-hydroxyethyl)phenyl]sulfanylbutan-2-ol (PubChem CID 107772304) has the molecular formula C12H17ClO2S and a molecular weight of 260.79 g/mol. Its IUPAC name is 3-[2-chloro-4-(1-hydroxyethyl)phenyl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-[2-chloro-4-(1-hydroxyethyl)phenyl]sulfanylbutan-2-ol
PubChem CID107772304
Molecular FormulaC12H17ClO2S
Molecular Weight260.79 g/mol
Exact Mass260.06
IUPAC Name3-[2-chloro-4-(1-hydroxyethyl)phenyl]sulfanylbutan-2-ol
SMILESCC(O)c1ccc(SC(C)C(C)O)c(Cl)c1
InChIInChI=1S/C12H17ClO2S/c1-7(14)9(3)16-12-5-4-10(8(2)15)6-11(12)13/h4-9,14-15H,1-3H3
InChIKeyBKHHBNCEYRAMCN-UHFFFAOYSA-N
XLogP3.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylbutan-2-ol
CID 107772323
3-[2-chloro-4-(hydroxymethyl)phenyl]sulfanylbutan-2-ol
CID 107772358
1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]ethanol
CID 63814172
3-[4-(aminomethyl)-2-chlorophenyl]sulfanylbutan-2-ol
CID 107772258
1-(4-amino-3-chlorophenyl)ethanol
CID 126971129
1-(4-butylsulfanyl-3-chlorophenyl)ethanol
CID 63835923
(1S)-1-[3-chloro-4-(2-methylphenyl)sulfanylphenyl]ethanol
CID 55239857
1-(3-chloro-4-cyclohexylsulfanylphenyl)ethanol
CID 63835939
(1R)-1-[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]ethanol
CID 78951858
3-(2-amino-4,5-dichlorophenyl)sulfanylbutan-2-ol
CID 107770294
(1S)-1-[4-(3-bromophenyl)sulfanyl-3-chlorophenyl]ethanol
CID 78951361
1-[4-(bromomethyl)-3-chlorophenyl]ethanol
CID 54433741

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(1-hydroxyethyl)phenyl]sulfanylbutan-2-ol?
The IUPAC name of 3-[2-chloro-4-(1-hydroxyethyl)phenyl]sulfanylbutan-2-ol (CID 107772304) is 3-[2-chloro-4-(1-hydroxyethyl)phenyl]sulfanylbutan-2-ol.
What is the SMILES notation for 3-[2-chloro-4-(1-hydroxyethyl)phenyl]sulfanylbutan-2-ol?
The canonical SMILES for 3-[2-chloro-4-(1-hydroxyethyl)phenyl]sulfanylbutan-2-ol is CC(O)c1ccc(SC(C)C(C)O)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-4-(1-hydroxyethyl)phenyl]sulfanylbutan-2-ol?
The InChIKey is BKHHBNCEYRAMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2S/c1-7(14)9(3)16-12-5-4-10(8(2)15)6-11(12)13/h4-9,14-15H,1-3H3.
What are the key properties of 3-[2-chloro-4-(1-hydroxyethyl)phenyl]sulfanylbutan-2-ol?
3-[2-chloro-4-(1-hydroxyethyl)phenyl]sulfanylbutan-2-ol has a molecular weight of 260.79 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(1-hydroxyethyl)phenyl]sulfanylbutan-2-ol is sourced from PubChem (CID 107772304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).