4-chloro-1-(3-methylsulfanylphenyl)butane-1,2-diol

C11H15ClO2S — CID 171893339

IUPAC4-chloro-1-(3-methylsulfanylphenyl)butane-1,2-diol
SMILESCSc1cccc(C(O)C(O)CCCl)c1
InChIInChI=1S/C11H15ClO2S/c1-15-9-4-2-3-8(7-9)11(14)10(13)5-6-12/h2-4,7,10-11,13-14H,5-6H2,1H3
InChIKeyXYJUOIVLJZJTAE-UHFFFAOYSA-N
MW246.76 g/mol
LogP2.43
Rot. Bonds5

About 4-chloro-1-(3-methylsulfanylphenyl)butane-1,2-diol

4-chloro-1-(3-methylsulfanylphenyl)butane-1,2-diol (PubChem CID 171893339) has the molecular formula C11H15ClO2S and a molecular weight of 246.76 g/mol. Its IUPAC name is 4-chloro-1-(3-methylsulfanylphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-(3-methylsulfanylphenyl)butane-1,2-diol
PubChem CID171893339
Molecular FormulaC11H15ClO2S
Molecular Weight246.76 g/mol
Exact Mass246.05
IUPAC Name4-chloro-1-(3-methylsulfanylphenyl)butane-1,2-diol
SMILESCSc1cccc(C(O)C(O)CCCl)c1
InChIInChI=1S/C11H15ClO2S/c1-15-9-4-2-3-8(7-9)11(14)10(13)5-6-12/h2-4,7,10-11,13-14H,5-6H2,1H3
InChIKeyXYJUOIVLJZJTAE-UHFFFAOYSA-N
XLogP2.43
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.76
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-1-(3-methylsulfanylphenyl)ethanol
CID 164892104
S-[2,3-dihydroxy-3-(3-methylsulfanylphenyl)propyl] ethanethioate
CID 170821473
(1R,2S)-2-(3,4-dichlorophenyl)-1-(3-methylsulfanylphenyl)pentan-1-ol
CID 146772991
(1S)-1-(3-methylsulfanylphenyl)butan-1-ol
CID 97293427
(1R)-1-(3-methylsulfanylphenyl)butan-1-ol
CID 97293428
N-[3-(4-chloro-1,2-dihydroxybutyl)phenyl]acetamide
CID 171894292
4-chloro-1-[3-(trifluoromethoxy)phenyl]butane-1,2-diol
CID 171894388
ethyl 2,3-dihydroxy-3-(3-methylsulfanylphenyl)propanoate
CID 171865651
4-chloro-1-(3-isothiocyanatophenyl)butane-1,2-diol
CID 171893813
1-(3-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol
CID 171893590
4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol
CID 171893381
4-chloro-1-[4-(chloromethyl)-3-fluorophenyl]butane-1,2-diol
CID 171893650

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3-methylsulfanylphenyl)butane-1,2-diol?
The IUPAC name of 4-chloro-1-(3-methylsulfanylphenyl)butane-1,2-diol (CID 171893339) is 4-chloro-1-(3-methylsulfanylphenyl)butane-1,2-diol.
What is the SMILES notation for 4-chloro-1-(3-methylsulfanylphenyl)butane-1,2-diol?
The canonical SMILES for 4-chloro-1-(3-methylsulfanylphenyl)butane-1,2-diol is CSc1cccc(C(O)C(O)CCCl)c1.
What is the InChIKey of 4-chloro-1-(3-methylsulfanylphenyl)butane-1,2-diol?
The InChIKey is XYJUOIVLJZJTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO2S/c1-15-9-4-2-3-8(7-9)11(14)10(13)5-6-12/h2-4,7,10-11,13-14H,5-6H2,1H3.
What are the key properties of 4-chloro-1-(3-methylsulfanylphenyl)butane-1,2-diol?
4-chloro-1-(3-methylsulfanylphenyl)butane-1,2-diol has a molecular weight of 246.76 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3-methylsulfanylphenyl)butane-1,2-diol is sourced from PubChem (CID 171893339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).