1-(5-chloro-2-methoxyphenyl)-4-methylsulfanylbutan-2-ol

C12H17ClO2S — CID 65148808

IUPAC1-(5-chloro-2-methoxyphenyl)-4-methylsulfanylbutan-2-ol
SMILESCOc1ccc(Cl)cc1CC(O)CCSC
InChIInChI=1S/C12H17ClO2S/c1-15-12-4-3-10(13)7-9(12)8-11(14)5-6-16-2/h3-4,7,11,14H,5-6,8H2,1-2H3
InChIKeyGDAIQGWVFCQMTK-UHFFFAOYSA-N
MW260.79 g/mol
LogP3.01
Rot. Bonds6

About 1-(5-chloro-2-methoxyphenyl)-4-methylsulfanylbutan-2-ol

1-(5-chloro-2-methoxyphenyl)-4-methylsulfanylbutan-2-ol (PubChem CID 65148808) has the molecular formula C12H17ClO2S and a molecular weight of 260.79 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-4-methylsulfanylbutan-2-ol.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-4-methylsulfanylbutan-2-ol
PubChem CID65148808
Molecular FormulaC12H17ClO2S
Molecular Weight260.79 g/mol
Exact Mass260.06
IUPAC Name1-(5-chloro-2-methoxyphenyl)-4-methylsulfanylbutan-2-ol
SMILESCOc1ccc(Cl)cc1CC(O)CCSC
InChIInChI=1S/C12H17ClO2S/c1-15-12-4-3-10(13)7-9(12)8-11(14)5-6-16-2/h3-4,7,11,14H,5-6,8H2,1-2H3
InChIKeyGDAIQGWVFCQMTK-UHFFFAOYSA-N
XLogP3.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)propan-2-ol
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1-(4-chloro-2-fluorophenyl)-4-methylsulfanylbutan-2-ol
CID 114852183
1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol
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1-(5-chloro-2-methoxyphenyl)-3-propylhexan-2-ol
CID 115788751
1-(5-chloro-2-methoxyphenyl)-3-(2-methylphenyl)sulfanylpropan-2-ol
CID 66096098
1-(5-chloro-2-methoxyphenyl)-3-methyl-4-methylsulfanylbutan-2-amine
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1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)propan-2-ol
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1-(5-chloro-2-methoxyphenyl)-3-methylsulfanylpropan-1-amine
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1-(5-chloro-2-methoxyphenyl)-3-ethylpentane-2,3-diol
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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-4-methylsulfanylbutan-2-ol?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-4-methylsulfanylbutan-2-ol (CID 65148808) is 1-(5-chloro-2-methoxyphenyl)-4-methylsulfanylbutan-2-ol.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-4-methylsulfanylbutan-2-ol?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-4-methylsulfanylbutan-2-ol is COc1ccc(Cl)cc1CC(O)CCSC.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-4-methylsulfanylbutan-2-ol?
The InChIKey is GDAIQGWVFCQMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2S/c1-15-12-4-3-10(13)7-9(12)8-11(14)5-6-16-2/h3-4,7,11,14H,5-6,8H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-4-methylsulfanylbutan-2-ol?
1-(5-chloro-2-methoxyphenyl)-4-methylsulfanylbutan-2-ol has a molecular weight of 260.79 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-4-methylsulfanylbutan-2-ol is sourced from PubChem (CID 65148808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).