1-(4-bromophenyl)-3-sulfanylpropane-1,2-diol

C9H11BrO2S — CID 170820927

IUPAC1-(4-bromophenyl)-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1ccc(Br)cc1
InChIInChI=1S/C9H11BrO2S/c10-7-3-1-6(2-4-7)9(12)8(11)5-13/h1-4,8-9,11-13H,5H2
InChIKeySPPWCBJVKPWRDD-UHFFFAOYSA-N
MW263.16 g/mol
LogP1.77
Rot. Bonds3

About 1-(4-bromophenyl)-3-sulfanylpropane-1,2-diol

1-(4-bromophenyl)-3-sulfanylpropane-1,2-diol (PubChem CID 170820927) has the molecular formula C9H11BrO2S and a molecular weight of 263.16 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-sulfanylpropane-1,2-diol
PubChem CID170820927
Molecular FormulaC9H11BrO2S
Molecular Weight263.16 g/mol
Exact Mass261.97
IUPAC Name1-(4-bromophenyl)-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1ccc(Br)cc1
InChIInChI=1S/C9H11BrO2S/c10-7-3-1-6(2-4-7)9(12)8(11)5-13/h1-4,8-9,11-13H,5H2
InChIKeySPPWCBJVKPWRDD-UHFFFAOYSA-N
XLogP1.77
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-bromophenyl)-3-sulfanylpropane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R)-1,2-bis(4-bromophenyl)ethane-1,2-diol
CID 11046931
1-(4-phenylphenyl)-3-sulfanylpropane-1,2-diol
CID 170820677
1-(4-tert-butylphenyl)-3-sulfanylpropane-1,2-diol
CID 170820129
4-amino-1-(4-bromophenyl)butane-1,2-diol
CID 171882308
4-(4-bromophenyl)-3,4-dihydroxybutanamide
CID 171900225
1-(2-amino-4-bromophenyl)-3-sulfanylpropane-1,2-diol
CID 170820974
1-(4-bromo-2-chlorophenyl)-3-sulfanylpropane-1,2-diol
CID 170820951
2-(4-bromophenyl)-3-sulfanylpropan-1-ol
CID 117245035
1-(6-methyl-3-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819362
1-(6-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
CID 170820620
1-(6-amino-3-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819326
1-(6-aminonaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
CID 170820652

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(4-bromophenyl)-3-sulfanylpropane-1,2-diol (CID 170820927) is 1-(4-bromophenyl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(4-bromophenyl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(4-bromophenyl)-3-sulfanylpropane-1,2-diol is OC(CS)C(O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-sulfanylpropane-1,2-diol?
The InChIKey is SPPWCBJVKPWRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2S/c10-7-3-1-6(2-4-7)9(12)8(11)5-13/h1-4,8-9,11-13H,5H2.
What are the key properties of 1-(4-bromophenyl)-3-sulfanylpropane-1,2-diol?
1-(4-bromophenyl)-3-sulfanylpropane-1,2-diol has a molecular weight of 263.16 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).