2-(4-bromophenyl)-3-sulfanylpropan-1-ol

C9H11BrOS — CID 117245035

IUPAC2-(4-bromophenyl)-3-sulfanylpropan-1-ol
SMILESOCC(CS)c1ccc(Br)cc1
InChIInChI=1S/C9H11BrOS/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-4,8,11-12H,5-6H2
InChIKeyYGLWXNJDSMSKSL-UHFFFAOYSA-N
MW247.16 g/mol
LogP2.45
Rot. Bonds3

About 2-(4-bromophenyl)-3-sulfanylpropan-1-ol

2-(4-bromophenyl)-3-sulfanylpropan-1-ol (PubChem CID 117245035) has the molecular formula C9H11BrOS and a molecular weight of 247.16 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-sulfanylpropan-1-ol.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-sulfanylpropan-1-ol
PubChem CID117245035
Molecular FormulaC9H11BrOS
Molecular Weight247.16 g/mol
Exact Mass245.97
IUPAC Name2-(4-bromophenyl)-3-sulfanylpropan-1-ol
SMILESOCC(CS)c1ccc(Br)cc1
InChIInChI=1S/C9H11BrOS/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-4,8,11-12H,5-6H2
InChIKeyYGLWXNJDSMSKSL-UHFFFAOYSA-N
XLogP2.45
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-bromophenyl)butan-1-ol
CID 59315157
2-(4-bromophenyl)-3-(5-bromothiophen-2-yl)propan-1-ol
CID 79437810
2-(4-bromophenyl)-5,5-dimethylhexan-1-ol
CID 79437377
3-(4-bromophenyl)-2-(4-fluorophenyl)propan-1-ol
CID 79438156
1-(4-bromophenyl)-3-sulfanylpropane-1,2-diol
CID 170820927
[2-(4-bromophenyl)-3-hydroxypropyl] acetate
CID 66718437
2-(4-bromophenyl)-6-methoxyhexan-1-ol
CID 104650630
2-(5-bromofuran-2-yl)-3-sulfanylpropan-1-ol
CID 117240749
2-(4-bromophenyl)-3-(2,3-dihydro-1H-inden-5-yl)propan-1-ol
CID 79438466
(2R)-2-(4-bromophenyl)-2-methoxyethanol
CID 59315196
2-(4-bromophenyl)-2-methoxyethanol
CID 20785407
1-(4-bromophenyl)propane-1-thiol
CID 43124141

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-sulfanylpropan-1-ol?
The IUPAC name of 2-(4-bromophenyl)-3-sulfanylpropan-1-ol (CID 117245035) is 2-(4-bromophenyl)-3-sulfanylpropan-1-ol.
What is the SMILES notation for 2-(4-bromophenyl)-3-sulfanylpropan-1-ol?
The canonical SMILES for 2-(4-bromophenyl)-3-sulfanylpropan-1-ol is OCC(CS)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-sulfanylpropan-1-ol?
The InChIKey is YGLWXNJDSMSKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrOS/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-4,8,11-12H,5-6H2.
What are the key properties of 2-(4-bromophenyl)-3-sulfanylpropan-1-ol?
2-(4-bromophenyl)-3-sulfanylpropan-1-ol has a molecular weight of 247.16 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-sulfanylpropan-1-ol is sourced from PubChem (CID 117245035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).