3-(4-chlorophenyl)-1-sulfanylpentan-3-ol

C11H15ClOS — CID 170075797

IUPAC3-(4-chlorophenyl)-1-sulfanylpentan-3-ol
SMILESCCC(O)(CCS)c1ccc(Cl)cc1
InChIInChI=1S/C11H15ClOS/c1-2-11(13,7-8-14)9-3-5-10(12)6-4-9/h3-6,13-14H,2,7-8H2,1H3
InChIKeyWTVAJUWWJZZWCM-UHFFFAOYSA-N
MW230.76 g/mol
LogP3.26
Rot. Bonds4

About 3-(4-chlorophenyl)-1-sulfanylpentan-3-ol

3-(4-chlorophenyl)-1-sulfanylpentan-3-ol (PubChem CID 170075797) has the molecular formula C11H15ClOS and a molecular weight of 230.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-sulfanylpentan-3-ol.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-sulfanylpentan-3-ol
PubChem CID170075797
Molecular FormulaC11H15ClOS
Molecular Weight230.76 g/mol
Exact Mass230.05
IUPAC Name3-(4-chlorophenyl)-1-sulfanylpentan-3-ol
SMILESCCC(O)(CCS)c1ccc(Cl)cc1
InChIInChI=1S/C11H15ClOS/c1-2-11(13,7-8-14)9-3-5-10(12)6-4-9/h3-6,13-14H,2,7-8H2,1H3
InChIKeyWTVAJUWWJZZWCM-UHFFFAOYSA-N
XLogP3.26
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.76
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 66323409
(3R)-3-(4-chlorophenyl)-3-hydroxypentanamide
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1,3-dichloro-2-(4-chlorophenyl)propan-2-ol
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(2S)-1-(4-chlorophenyl)-2-phenylbutan-2-ol
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3-(4-chlorophenyl)-6-imidazol-1-ylhexan-3-ol
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1,1-bis(4-chlorophenyl)-4-(dimethylamino)butan-1-ol
CID 52946911
1-amino-3-phenylpentan-3-ol
CID 79006155
2-(4-chlorophenyl)hex-5-yn-2-ol
CID 63656672
(3R)-7-methyl-3-(4-methylphenyl)oct-6-en-3-ol
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1-chloro-4-(2-chlorobutan-2-yl)benzene
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3-(4-ethylphenyl)pentan-3-ol
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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-sulfanylpentan-3-ol?
The IUPAC name of 3-(4-chlorophenyl)-1-sulfanylpentan-3-ol (CID 170075797) is 3-(4-chlorophenyl)-1-sulfanylpentan-3-ol.
What is the SMILES notation for 3-(4-chlorophenyl)-1-sulfanylpentan-3-ol?
The canonical SMILES for 3-(4-chlorophenyl)-1-sulfanylpentan-3-ol is CCC(O)(CCS)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-sulfanylpentan-3-ol?
The InChIKey is WTVAJUWWJZZWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClOS/c1-2-11(13,7-8-14)9-3-5-10(12)6-4-9/h3-6,13-14H,2,7-8H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-1-sulfanylpentan-3-ol?
3-(4-chlorophenyl)-1-sulfanylpentan-3-ol has a molecular weight of 230.76 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-sulfanylpentan-3-ol is sourced from PubChem (CID 170075797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).