1-(3-bromo-4-methoxyphenyl)-3-sulfanylpropan-1-ol

C10H13BrO2S — CID 116830964

IUPAC1-(3-bromo-4-methoxyphenyl)-3-sulfanylpropan-1-ol
SMILESCOc1ccc(C(O)CCS)cc1Br
InChIInChI=1S/C10H13BrO2S/c1-13-10-3-2-7(6-8(10)11)9(12)4-5-14/h2-3,6,9,12,14H,4-5H2,1H3
InChIKeyYSQWGZOMCOPDFU-UHFFFAOYSA-N
MW277.18 g/mol
LogP2.81
Rot. Bonds4

About 1-(3-bromo-4-methoxyphenyl)-3-sulfanylpropan-1-ol

1-(3-bromo-4-methoxyphenyl)-3-sulfanylpropan-1-ol (PubChem CID 116830964) has the molecular formula C10H13BrO2S and a molecular weight of 277.18 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-3-sulfanylpropan-1-ol.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-3-sulfanylpropan-1-ol
PubChem CID116830964
Molecular FormulaC10H13BrO2S
Molecular Weight277.18 g/mol
Exact Mass275.98
IUPAC Name1-(3-bromo-4-methoxyphenyl)-3-sulfanylpropan-1-ol
SMILESCOc1ccc(C(O)CCS)cc1Br
InChIInChI=1S/C10H13BrO2S/c1-13-10-3-2-7(6-8(10)11)9(12)4-5-14/h2-3,6,9,12,14H,4-5H2,1H3
InChIKeyYSQWGZOMCOPDFU-UHFFFAOYSA-N
XLogP2.81
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-4-methoxyphenyl)-3-sulfanylpropan-1-ol 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)-1-(3-bromo-4-methoxyphenyl)butan-1-ol
CID 93189097
(1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol
CID 11390954
1-(3-bromo-4-methoxyphenyl)-5,5,5-trifluoropentan-1-ol
CID 115515338
3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propane-1-thiol
CID 116908934
1-(3-bromo-4-methoxyphenyl)-2-(4-iodophenyl)ethanol
CID 65476638
1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol
CID 118987415
1-(3-bromo-4-methoxyphenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529049
(1S,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237077
(3-bromo-4-ethoxyphenyl)-(3-bromo-4-methoxyphenyl)methanol
CID 104661023
(1R,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171236925
1-(3-bromo-4-methoxyphenyl)-2-(2-fluorophenyl)ethanol
CID 61100130
3-(3-bromo-4-methoxyphenyl)-3-hydroxy-N-methoxy-N-methylpropanamide
CID 164893313

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-sulfanylpropan-1-ol?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-sulfanylpropan-1-ol (CID 116830964) is 1-(3-bromo-4-methoxyphenyl)-3-sulfanylpropan-1-ol.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-3-sulfanylpropan-1-ol?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-3-sulfanylpropan-1-ol is COc1ccc(C(O)CCS)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-3-sulfanylpropan-1-ol?
The InChIKey is YSQWGZOMCOPDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2S/c1-13-10-3-2-7(6-8(10)11)9(12)4-5-14/h2-3,6,9,12,14H,4-5H2,1H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-3-sulfanylpropan-1-ol?
1-(3-bromo-4-methoxyphenyl)-3-sulfanylpropan-1-ol has a molecular weight of 277.18 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-3-sulfanylpropan-1-ol is sourced from PubChem (CID 116830964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).