1-(3-chlorophenyl)-4-methylsulfanylbutan-2-ol

C11H15ClOS — CID 63900166

IUPAC1-(3-chlorophenyl)-4-methylsulfanylbutan-2-ol
SMILESCSCCC(O)Cc1cccc(Cl)c1
InChIInChI=1S/C11H15ClOS/c1-14-6-5-11(13)8-9-3-2-4-10(12)7-9/h2-4,7,11,13H,5-6,8H2,1H3
InChIKeyDDGAZVFQAJMLOV-UHFFFAOYSA-N
MW230.76 g/mol
LogP3.00
Rot. Bonds5

About 1-(3-chlorophenyl)-4-methylsulfanylbutan-2-ol

1-(3-chlorophenyl)-4-methylsulfanylbutan-2-ol (PubChem CID 63900166) has the molecular formula C11H15ClOS and a molecular weight of 230.76 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-methylsulfanylbutan-2-ol.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-methylsulfanylbutan-2-ol
PubChem CID63900166
Molecular FormulaC11H15ClOS
Molecular Weight230.76 g/mol
Exact Mass230.05
IUPAC Name1-(3-chlorophenyl)-4-methylsulfanylbutan-2-ol
SMILESCSCCC(O)Cc1cccc(Cl)c1
InChIInChI=1S/C11H15ClOS/c1-14-6-5-11(13)8-9-3-2-4-10(12)7-9/h2-4,7,11,13H,5-6,8H2,1H3
InChIKeyDDGAZVFQAJMLOV-UHFFFAOYSA-N
XLogP3.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.76
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorophenyl)-4-propan-2-yloxybutan-2-ol
CID 115000273
1-(3-chlorophenyl)-5-methoxyhexan-2-ol
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1-(3-chlorophenyl)-5-methoxypentan-2-ol
CID 62608166
1-(3-chlorophenyl)-4,4-dimethylpentan-2-ol
CID 63016982
1-(4-chloro-2-fluorophenyl)-4-methylsulfanylbutan-2-ol
CID 114852183
1-(3-chlorophenyl)-4-(2-methylphenyl)butan-2-ol
CID 63016247
1-(3-chlorophenyl)-4-methylpent-4-en-2-ol
CID 79178681
1-(3-bromophenyl)-5-methylsulfanylpentan-2-ol
CID 103089773
1-(3-bromo-4-fluorophenyl)-4-methylsulfanylbutan-2-ol
CID 63901398
(3-chlorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 104909732
1-(3-chlorophenyl)-4-phenoxybutan-2-ol
CID 60798521
1-(3,4-dichlorophenyl)-5-methylsulfanylpentan-2-ol
CID 103089799

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-methylsulfanylbutan-2-ol?
The IUPAC name of 1-(3-chlorophenyl)-4-methylsulfanylbutan-2-ol (CID 63900166) is 1-(3-chlorophenyl)-4-methylsulfanylbutan-2-ol.
What is the SMILES notation for 1-(3-chlorophenyl)-4-methylsulfanylbutan-2-ol?
The canonical SMILES for 1-(3-chlorophenyl)-4-methylsulfanylbutan-2-ol is CSCCC(O)Cc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-4-methylsulfanylbutan-2-ol?
The InChIKey is DDGAZVFQAJMLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClOS/c1-14-6-5-11(13)8-9-3-2-4-10(12)7-9/h2-4,7,11,13H,5-6,8H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-4-methylsulfanylbutan-2-ol?
1-(3-chlorophenyl)-4-methylsulfanylbutan-2-ol has a molecular weight of 230.76 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-methylsulfanylbutan-2-ol is sourced from PubChem (CID 63900166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).