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

C10H12BrClO2S — CID 171875179

IUPAC1-(3-bromo-4-chlorophenyl)-4-sulfanylbutane-1,2-diol
SMILESOC(CCS)C(O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C10H12BrClO2S/c11-7-5-6(1-2-8(7)12)10(14)9(13)3-4-15/h1-2,5,9-10,13-15H,3-4H2
InChIKeyHOXKUKKHDJQTKN-UHFFFAOYSA-N
MW311.63 g/mol
LogP2.82
Rot. Bonds4

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

1-(3-bromo-4-chlorophenyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171875179) has the molecular formula C10H12BrClO2S and a molecular weight of 311.63 g/mol. Its IUPAC name is 1-(3-bromo-4-chlorophenyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(3-bromo-4-chlorophenyl)-4-sulfanylbutane-1,2-diol
PubChem CID171875179
Molecular FormulaC10H12BrClO2S
Molecular Weight311.63 g/mol
Exact Mass309.94
IUPAC Name1-(3-bromo-4-chlorophenyl)-4-sulfanylbutane-1,2-diol
SMILESOC(CCS)C(O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C10H12BrClO2S/c11-7-5-6(1-2-8(7)12)10(14)9(13)3-4-15/h1-2,5,9-10,13-15H,3-4H2
InChIKeyHOXKUKKHDJQTKN-UHFFFAOYSA-N
XLogP2.82
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.63
LogP ≤ 52.82
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

4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171893096
4-amino-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171882344
3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol
CID 171861069
1-(4-bromo-3-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171875156
1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874414
1-(4-amino-3-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873815
(1R)-1-(3-bromo-4-chlorophenyl)ethanol
CID 112756230
amino-(3-bromo-4-chlorophenyl)methanol
CID 141216325
1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873882
1-(4-bromo-3-chlorophenyl)-3-chloropropane-1,2-diol
CID 171863117
1-(3-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873787
(1R,2S)-1-amino-1-(3-bromo-4-chlorophenyl)-5-methylhexan-2-ol
CID 171262140

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-chlorophenyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(3-bromo-4-chlorophenyl)-4-sulfanylbutane-1,2-diol (CID 171875179) is 1-(3-bromo-4-chlorophenyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(3-bromo-4-chlorophenyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(3-bromo-4-chlorophenyl)-4-sulfanylbutane-1,2-diol is OC(CCS)C(O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-chlorophenyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is HOXKUKKHDJQTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClO2S/c11-7-5-6(1-2-8(7)12)10(14)9(13)3-4-15/h1-2,5,9-10,13-15H,3-4H2.
What are the key properties of 1-(3-bromo-4-chlorophenyl)-4-sulfanylbutane-1,2-diol?
1-(3-bromo-4-chlorophenyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 311.63 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-chlorophenyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171875179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).