1-(4-bromo-2-chlorophenyl)-3-sulfanylpropane-1,2-diol

C9H10BrClO2S — CID 170820951

IUPAC1-(4-bromo-2-chlorophenyl)-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1ccc(Br)cc1Cl
InChIInChI=1S/C9H10BrClO2S/c10-5-1-2-6(7(11)3-5)9(13)8(12)4-14/h1-3,8-9,12-14H,4H2
InChIKeyZKBXMVHPDXWOPR-UHFFFAOYSA-N
MW297.60 g/mol
LogP2.43
Rot. Bonds3

About 1-(4-bromo-2-chlorophenyl)-3-sulfanylpropane-1,2-diol

1-(4-bromo-2-chlorophenyl)-3-sulfanylpropane-1,2-diol (PubChem CID 170820951) has the molecular formula C9H10BrClO2S and a molecular weight of 297.60 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-sulfanylpropane-1,2-diol
PubChem CID170820951
Molecular FormulaC9H10BrClO2S
Molecular Weight297.60 g/mol
Exact Mass295.93
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1ccc(Br)cc1Cl
InChIInChI=1S/C9H10BrClO2S/c10-5-1-2-6(7(11)3-5)9(13)8(12)4-14/h1-3,8-9,12-14H,4H2
InChIKeyZKBXMVHPDXWOPR-UHFFFAOYSA-N
XLogP2.43
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.60
LogP ≤ 52.43
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

3-amino-1-(4-bromo-2-chlorophenyl)propane-1,2-diol
CID 170829088
1-(2-amino-4-bromophenyl)-3-sulfanylpropane-1,2-diol
CID 170820974
2-(4-bromo-2-chlorophenyl)pentan-3-ol
CID 82781712
2-(aminomethyl)-1-(4-bromo-2-chlorophenyl)-3-methylbutan-1-ol
CID 65185943
3-amino-1-(4-bromo-2-chlorophenyl)-2-(2,6-dichlorophenyl)propan-1-ol
CID 65184419
1-(2-chloro-5-methylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819408
5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820156
3-amino-1-(4-bromo-2-chlorophenyl)-2-(2-chloro-4-fluorophenyl)propan-1-ol
CID 65187535
3-amino-1-(4-bromo-2-chlorophenyl)-2-(3-bromophenyl)propan-1-ol
CID 65187815
(4-bromo-2-chlorophenyl)-(2,4-difluorophenyl)methanol
CID 61087730
3-bromo-1-(2-chloro-4-hydroxyphenyl)propane-1,2-diol
CID 171859575
2-amino-2-(4-bromo-2-chlorophenyl)ethanol;hydrochloride
CID 155888152

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-sulfanylpropane-1,2-diol (CID 170820951) is 1-(4-bromo-2-chlorophenyl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-sulfanylpropane-1,2-diol is OC(CS)C(O)c1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-sulfanylpropane-1,2-diol?
The InChIKey is ZKBXMVHPDXWOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClO2S/c10-5-1-2-6(7(11)3-5)9(13)8(12)4-14/h1-3,8-9,12-14H,4H2.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-sulfanylpropane-1,2-diol?
1-(4-bromo-2-chlorophenyl)-3-sulfanylpropane-1,2-diol has a molecular weight of 297.60 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).