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

C11H15ClO2S — CID 107772358

IUPAC3-[2-chloro-4-(hydroxymethyl)phenyl]sulfanylbutan-2-ol
SMILESCC(O)C(C)Sc1ccc(CO)cc1Cl
InChIInChI=1S/C11H15ClO2S/c1-7(14)8(2)15-11-4-3-9(6-13)5-10(11)12/h3-5,7-8,13-14H,6H2,1-2H3
InChIKeySUQSSJRMATXCDA-UHFFFAOYSA-N
MW246.76 g/mol
LogP2.69
Rot. Bonds4

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

3-[2-chloro-4-(hydroxymethyl)phenyl]sulfanylbutan-2-ol (PubChem CID 107772358) has the molecular formula C11H15ClO2S and a molecular weight of 246.76 g/mol. Its IUPAC name is 3-[2-chloro-4-(hydroxymethyl)phenyl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-[2-chloro-4-(hydroxymethyl)phenyl]sulfanylbutan-2-ol
PubChem CID107772358
Molecular FormulaC11H15ClO2S
Molecular Weight246.76 g/mol
Exact Mass246.05
IUPAC Name3-[2-chloro-4-(hydroxymethyl)phenyl]sulfanylbutan-2-ol
SMILESCC(O)C(C)Sc1ccc(CO)cc1Cl
InChIInChI=1S/C11H15ClO2S/c1-7(14)8(2)15-11-4-3-9(6-13)5-10(11)12/h3-5,7-8,13-14H,6H2,1-2H3
InChIKeySUQSSJRMATXCDA-UHFFFAOYSA-N
XLogP2.69
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.76
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(aminomethyl)-2-chlorophenyl]sulfanylbutan-2-ol
CID 107772258
3-[4-(hydroxymethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol
CID 107772317
3-[2-chloro-4-(1-hydroxyethyl)phenyl]sulfanylbutan-2-ol
CID 107772304
[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methanol
CID 107762259
(3-chloro-4-pentylsulfanylphenyl)methanol
CID 107762038
[3-chloro-4-[2-(diethylamino)ethylsulfanyl]phenyl]methanol
CID 81159576
3-(2-amino-4,5-dichlorophenyl)sulfanylbutan-2-ol
CID 107770294
[3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylphenyl]methanol
CID 81160433
1-(3-chloro-4-propan-2-ylsulfanylphenyl)propan-2-amine
CID 81160444
3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol
CID 107772234
methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate
CID 105426799
N-[[3-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761609

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(hydroxymethyl)phenyl]sulfanylbutan-2-ol?
The IUPAC name of 3-[2-chloro-4-(hydroxymethyl)phenyl]sulfanylbutan-2-ol (CID 107772358) is 3-[2-chloro-4-(hydroxymethyl)phenyl]sulfanylbutan-2-ol.
What is the SMILES notation for 3-[2-chloro-4-(hydroxymethyl)phenyl]sulfanylbutan-2-ol?
The canonical SMILES for 3-[2-chloro-4-(hydroxymethyl)phenyl]sulfanylbutan-2-ol is CC(O)C(C)Sc1ccc(CO)cc1Cl.
What is the InChIKey of 3-[2-chloro-4-(hydroxymethyl)phenyl]sulfanylbutan-2-ol?
The InChIKey is SUQSSJRMATXCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO2S/c1-7(14)8(2)15-11-4-3-9(6-13)5-10(11)12/h3-5,7-8,13-14H,6H2,1-2H3.
What are the key properties of 3-[2-chloro-4-(hydroxymethyl)phenyl]sulfanylbutan-2-ol?
3-[2-chloro-4-(hydroxymethyl)phenyl]sulfanylbutan-2-ol has a molecular weight of 246.76 g/mol, XLogP of 2.69, 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-(hydroxymethyl)phenyl]sulfanylbutan-2-ol is sourced from PubChem (CID 107772358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).