2-(3-bromophenyl)propane-1-thiol

C9H11BrS — CID 115038075

IUPAC2-(3-bromophenyl)propane-1-thiol
SMILESCC(CS)c1cccc(Br)c1
InChIInChI=1S/C9H11BrS/c1-7(6-11)8-3-2-4-9(10)5-8/h2-5,7,11H,6H2,1H3
InChIKeyYJQQKKKDUGXYIW-UHFFFAOYSA-N
MW231.16 g/mol
LogP3.48
Rot. Bonds2

About 2-(3-bromophenyl)propane-1-thiol

2-(3-bromophenyl)propane-1-thiol (PubChem CID 115038075) has the molecular formula C9H11BrS and a molecular weight of 231.16 g/mol. Its IUPAC name is 2-(3-bromophenyl)propane-1-thiol.

Molecular Properties

Compound Name2-(3-bromophenyl)propane-1-thiol
PubChem CID115038075
Molecular FormulaC9H11BrS
Molecular Weight231.16 g/mol
Exact Mass229.98
IUPAC Name2-(3-bromophenyl)propane-1-thiol
SMILESCC(CS)c1cccc(Br)c1
InChIInChI=1S/C9H11BrS/c1-7(6-11)8-3-2-4-9(10)5-8/h2-5,7,11H,6H2,1H3
InChIKeyYJQQKKKDUGXYIW-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 83912731
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1-bromo-3-[1-(1-phenylethoxy)propan-2-yl]benzene
CID 174259329
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CID 143612621
1-(3-bromophenyl)ethanamine;ethane
CID 142874111
2-(3-bromophenyl)-N-(cyclopropylmethyl)propan-1-amine
CID 115875991
2-(3-bromophenyl)-N-(3-fluoropropyl)propan-1-amine
CID 115876821
4-[2-(3-bromophenyl)propyl]morpholine
CID 12805117
(2R)-2-[2-(3-bromophenyl)propylamino]propanoic acid
CID 122038180
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1-(3-bromophenyl)-4-methylpentan-1-ol
CID 62608745

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)propane-1-thiol?
The IUPAC name of 2-(3-bromophenyl)propane-1-thiol (CID 115038075) is 2-(3-bromophenyl)propane-1-thiol.
What is the SMILES notation for 2-(3-bromophenyl)propane-1-thiol?
The canonical SMILES for 2-(3-bromophenyl)propane-1-thiol is CC(CS)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)propane-1-thiol?
The InChIKey is YJQQKKKDUGXYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrS/c1-7(6-11)8-3-2-4-9(10)5-8/h2-5,7,11H,6H2,1H3.
What are the key properties of 2-(3-bromophenyl)propane-1-thiol?
2-(3-bromophenyl)propane-1-thiol has a molecular weight of 231.16 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)propane-1-thiol is sourced from PubChem (CID 115038075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).