3-(5-bromo-2-chlorophenyl)prop-2-yne-1-thiol

C9H6BrClS — CID 169487597

IUPAC3-(5-bromo-2-chlorophenyl)prop-2-yne-1-thiol
SMILESSCC#Cc1cc(Br)ccc1Cl
InChIInChI=1S/C9H6BrClS/c10-8-3-4-9(11)7(6-8)2-1-5-12/h3-4,6,12H,5H2
InChIKeyNFCJOFKYRUOZCZ-UHFFFAOYSA-N
MW261.57 g/mol
LogP3.38
Rot. Bonds

About 3-(5-bromo-2-chlorophenyl)prop-2-yne-1-thiol

3-(5-bromo-2-chlorophenyl)prop-2-yne-1-thiol (PubChem CID 169487597) has the molecular formula C9H6BrClS and a molecular weight of 261.57 g/mol. Its IUPAC name is 3-(5-bromo-2-chlorophenyl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(5-bromo-2-chlorophenyl)prop-2-yne-1-thiol
PubChem CID169487597
Molecular FormulaC9H6BrClS
Molecular Weight261.57 g/mol
Exact Mass259.91
IUPAC Name3-(5-bromo-2-chlorophenyl)prop-2-yne-1-thiol
SMILESSCC#Cc1cc(Br)ccc1Cl
InChIInChI=1S/C9H6BrClS/c10-8-3-4-9(11)7(6-8)2-1-5-12/h3-4,6,12H,5H2
InChIKeyNFCJOFKYRUOZCZ-UHFFFAOYSA-N
XLogP3.38
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.57
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(6-chloro-1H-indol-5-yl)prop-2-yne-1-thiol
CID 169486734
3-(4-bromobut-1-ynyl)-4-chloroaniline
CID 170465757
3-(2-bromophenyl)prop-2-yne-1-thiol
CID 169487572
5-chloro-2-(3-sulfanylprop-1-ynyl)benzonitrile
CID 169486559
3-(5-amino-2-chloro-3-pyridinyl)prop-2-yne-1-thiol
CID 169486175
3-(2-amino-5-bromophenyl)prop-2-yn-1-ol
CID 154573956
3-(4-bromo-2,6-difluorophenyl)prop-2-yne-1-thiol
CID 169487636
methyl 4-(4-bromo-2-chlorophenyl)but-3-ynoate
CID 170470523
3-(4-amino-2-chloropyrimidin-5-yl)prop-2-yne-1-thiol
CID 169486320
3-(5-amino-2-fluoro-4-methylphenyl)prop-2-yne-1-thiol
CID 169486528
3-(4-bromobut-1-ynyl)-4-chlorobenzaldehyde
CID 170465970
2-[2-(2-amino-5-bromophenyl)ethynyl]-4-chloroaniline
CID 141453878

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-chlorophenyl)prop-2-yne-1-thiol?
The IUPAC name of 3-(5-bromo-2-chlorophenyl)prop-2-yne-1-thiol (CID 169487597) is 3-(5-bromo-2-chlorophenyl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(5-bromo-2-chlorophenyl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(5-bromo-2-chlorophenyl)prop-2-yne-1-thiol is SCC#Cc1cc(Br)ccc1Cl.
What is the InChIKey of 3-(5-bromo-2-chlorophenyl)prop-2-yne-1-thiol?
The InChIKey is NFCJOFKYRUOZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClS/c10-8-3-4-9(11)7(6-8)2-1-5-12/h3-4,6,12H,5H2.
What are the key properties of 3-(5-bromo-2-chlorophenyl)prop-2-yne-1-thiol?
3-(5-bromo-2-chlorophenyl)prop-2-yne-1-thiol has a molecular weight of 261.57 g/mol, XLogP of 3.38, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-chlorophenyl)prop-2-yne-1-thiol is sourced from PubChem (CID 169487597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).