1-(4-bromophenyl)propane-1-thiol

C9H11BrS — CID 43124141

IUPAC1-(4-bromophenyl)propane-1-thiol
SMILESCCC(S)c1ccc(Br)cc1
InChIInChI=1S/C9H11BrS/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9,11H,2H2,1H3
InChIKeyLDWOAHNZKCXNQS-UHFFFAOYSA-N
MW231.16 g/mol
LogP3.83
Rot. Bonds2

About 1-(4-bromophenyl)propane-1-thiol

1-(4-bromophenyl)propane-1-thiol (PubChem CID 43124141) has the molecular formula C9H11BrS and a molecular weight of 231.16 g/mol. Its IUPAC name is 1-(4-bromophenyl)propane-1-thiol.

Molecular Properties

Compound Name1-(4-bromophenyl)propane-1-thiol
PubChem CID43124141
Molecular FormulaC9H11BrS
Molecular Weight231.16 g/mol
Exact Mass229.98
IUPAC Name1-(4-bromophenyl)propane-1-thiol
SMILESCCC(S)c1ccc(Br)cc1
InChIInChI=1S/C9H11BrS/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9,11H,2H2,1H3
InChIKeyLDWOAHNZKCXNQS-UHFFFAOYSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.16
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-bromophenyl)propane-1-thiol 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

1-(4-bromophenyl)pentane-1-thiol
CID 121216677
1-[4-(1-aminopropyl)phenyl]propane-1-thiol;ethane
CID 169145239
(2R)-2-(4-bromophenyl)butan-1-ol
CID 59315157
[(1S)-1-(4-bromophenyl)propyl]azanium
CID 7127716
1-bromo-4-(1-chloropropyl)benzene
CID 43114960
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
1-bromo-4-(4-bromohexan-3-yl)benzene
CID 79307100
(1R)-1-(4-bromophenyl)-2-methylbutan-1-amine
CID 131011695
1-amino-2-(4-bromophenyl)-4-ethylhexan-3-ol
CID 65186016
4-(4-bromophenyl)-2,2-dimethylhexan-3-one
CID 13458704
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
S-methyl 2-(4-bromophenyl)butanethioate
CID 123364668

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)propane-1-thiol?
The IUPAC name of 1-(4-bromophenyl)propane-1-thiol (CID 43124141) is 1-(4-bromophenyl)propane-1-thiol.
What is the SMILES notation for 1-(4-bromophenyl)propane-1-thiol?
The canonical SMILES for 1-(4-bromophenyl)propane-1-thiol is CCC(S)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)propane-1-thiol?
The InChIKey is LDWOAHNZKCXNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrS/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9,11H,2H2,1H3.
What are the key properties of 1-(4-bromophenyl)propane-1-thiol?
1-(4-bromophenyl)propane-1-thiol has a molecular weight of 231.16 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)propane-1-thiol is sourced from PubChem (CID 43124141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).