1-(2-chloro-5-methylphenyl)-3-sulfanylpropane-1,2-diol

C10H13ClO2S — CID 170819408

IUPAC1-(2-chloro-5-methylphenyl)-3-sulfanylpropane-1,2-diol
SMILESCc1ccc(Cl)c(C(O)C(O)CS)c1
InChIInChI=1S/C10H13ClO2S/c1-6-2-3-8(11)7(4-6)10(13)9(12)5-14/h2-4,9-10,12-14H,5H2,1H3
InChIKeyAWRSZXURLPKWKS-UHFFFAOYSA-N
MW232.73 g/mol
LogP1.97
Rot. Bonds3

About 1-(2-chloro-5-methylphenyl)-3-sulfanylpropane-1,2-diol

1-(2-chloro-5-methylphenyl)-3-sulfanylpropane-1,2-diol (PubChem CID 170819408) has the molecular formula C10H13ClO2S and a molecular weight of 232.73 g/mol. Its IUPAC name is 1-(2-chloro-5-methylphenyl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(2-chloro-5-methylphenyl)-3-sulfanylpropane-1,2-diol
PubChem CID170819408
Molecular FormulaC10H13ClO2S
Molecular Weight232.73 g/mol
Exact Mass232.03
IUPAC Name1-(2-chloro-5-methylphenyl)-3-sulfanylpropane-1,2-diol
SMILESCc1ccc(Cl)c(C(O)C(O)CS)c1
InChIInChI=1S/C10H13ClO2S/c1-6-2-3-8(11)7(4-6)10(13)9(12)5-14/h2-4,9-10,12-14H,5H2,1H3
InChIKeyAWRSZXURLPKWKS-UHFFFAOYSA-N
XLogP1.97
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.73
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819432
1-(2-methoxy-5-methylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819807
1-(2-chloro-5-methylphenyl)propan-1-ol
CID 83988244
1-(2-chloro-5-methylphenyl)ethanol;ethane
CID 143592290
1-(4-bromo-2-chlorophenyl)-3-sulfanylpropane-1,2-diol
CID 170820951
methyl 3-(2-chloro-5-methylphenyl)-2,3-dihydroxypropanoate
CID 171863608
1-chloro-2-heptan-4-yl-4-methylbenzene
CID 134594279
3-sulfanyl-1-(2,3,6-trichlorophenyl)propane-1,2-diol
CID 170821094
5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820156
1-(2-bromo-5-methylphenyl)-3-chloropropane-1,2-diol
CID 171863103
1-(2-chloro-5-methylphenyl)-2-(1,3-dioxolan-2-yl)ethanol
CID 131075373
1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-sulfanylpropane-1,2-diol
CID 170821266

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylphenyl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(2-chloro-5-methylphenyl)-3-sulfanylpropane-1,2-diol (CID 170819408) is 1-(2-chloro-5-methylphenyl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(2-chloro-5-methylphenyl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(2-chloro-5-methylphenyl)-3-sulfanylpropane-1,2-diol is Cc1ccc(Cl)c(C(O)C(O)CS)c1.
What is the InChIKey of 1-(2-chloro-5-methylphenyl)-3-sulfanylpropane-1,2-diol?
The InChIKey is AWRSZXURLPKWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO2S/c1-6-2-3-8(11)7(4-6)10(13)9(12)5-14/h2-4,9-10,12-14H,5H2,1H3.
What are the key properties of 1-(2-chloro-5-methylphenyl)-3-sulfanylpropane-1,2-diol?
1-(2-chloro-5-methylphenyl)-3-sulfanylpropane-1,2-diol has a molecular weight of 232.73 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylphenyl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170819408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).