3-(5-bromo-2-fluorophenyl)butane-1-thiol

C10H12BrFS — CID 83933838

IUPAC3-(5-bromo-2-fluorophenyl)butane-1-thiol
SMILESCC(CCS)c1cc(Br)ccc1F
InChIInChI=1S/C10H12BrFS/c1-7(4-5-13)9-6-8(11)2-3-10(9)12/h2-3,6-7,13H,4-5H2,1H3
InChIKeyGWJHUKZSXBNYQN-UHFFFAOYSA-N
MW263.17 g/mol
LogP4.01
Rot. Bonds3

About 3-(5-bromo-2-fluorophenyl)butane-1-thiol

3-(5-bromo-2-fluorophenyl)butane-1-thiol (PubChem CID 83933838) has the molecular formula C10H12BrFS and a molecular weight of 263.17 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenyl)butane-1-thiol.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenyl)butane-1-thiol
PubChem CID83933838
Molecular FormulaC10H12BrFS
Molecular Weight263.17 g/mol
Exact Mass261.98
IUPAC Name3-(5-bromo-2-fluorophenyl)butane-1-thiol
SMILESCC(CCS)c1cc(Br)ccc1F
InChIInChI=1S/C10H12BrFS/c1-7(4-5-13)9-6-8(11)2-3-10(9)12/h2-3,6-7,13H,4-5H2,1H3
InChIKeyGWJHUKZSXBNYQN-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 54.01
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

2-(5-bromo-2-fluorophenyl)propan-1-ol
CID 82972861
3-(5-bromo-2-methoxyphenyl)butane-1-thiol
CID 83933737
2-(5-bromo-2-fluorophenyl)-N-methylpropan-1-amine
CID 82974107
4-bromo-2-(difluoromethyl)-1-fluorobenzene
CID 2761161
1-amino-4-(5-bromo-2-fluorophenyl)pentan-2-ol
CID 83933928
3-(4-bromo-2-fluorophenyl)butan-1-amine
CID 117367048
(3R)-3-[1-(5-bromo-2-fluorophenyl)ethylamino]butan-1-ol
CID 103871607
1-[1-(5-bromo-2-fluorophenyl)ethylamino]propan-2-ol
CID 81307148
4-bromo-2-(3-chlorohexan-2-yl)-1-fluorobenzene
CID 83051666
1-(5-bromo-2-fluorophenyl)-2-ethoxypropan-1-amine
CID 79743200
3-(4,5-diethoxy-2-fluorophenyl)butane-1-thiol
CID 83923057
4-bromo-2-(3-chloropentan-2-yl)-1-fluorobenzene
CID 82973422

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluorophenyl)butane-1-thiol?
The IUPAC name of 3-(5-bromo-2-fluorophenyl)butane-1-thiol (CID 83933838) is 3-(5-bromo-2-fluorophenyl)butane-1-thiol.
What is the SMILES notation for 3-(5-bromo-2-fluorophenyl)butane-1-thiol?
The canonical SMILES for 3-(5-bromo-2-fluorophenyl)butane-1-thiol is CC(CCS)c1cc(Br)ccc1F.
What is the InChIKey of 3-(5-bromo-2-fluorophenyl)butane-1-thiol?
The InChIKey is GWJHUKZSXBNYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFS/c1-7(4-5-13)9-6-8(11)2-3-10(9)12/h2-3,6-7,13H,4-5H2,1H3.
What are the key properties of 3-(5-bromo-2-fluorophenyl)butane-1-thiol?
3-(5-bromo-2-fluorophenyl)butane-1-thiol has a molecular weight of 263.17 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluorophenyl)butane-1-thiol is sourced from PubChem (CID 83933838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).