1-bromopent-1-yne-3-thiol

C5H7BrS — CID 57313006

IUPAC1-bromopent-1-yne-3-thiol
SMILESCCC(S)C#CBr
InChIInChI=1S/C5H7BrS/c1-2-5(7)3-4-6/h5,7H,2H2,1H3
InChIKeyIYJQHCATWURWOP-UHFFFAOYSA-N
MW179.08 g/mol
LogP2.05
Rot. Bonds1

About 1-bromopent-1-yne-3-thiol

1-bromopent-1-yne-3-thiol (PubChem CID 57313006) has the molecular formula C5H7BrS and a molecular weight of 179.08 g/mol. Its IUPAC name is 1-bromopent-1-yne-3-thiol.

Molecular Properties

Compound Name1-bromopent-1-yne-3-thiol
PubChem CID57313006
Molecular FormulaC5H7BrS
Molecular Weight179.08 g/mol
Exact Mass177.95
IUPAC Name1-bromopent-1-yne-3-thiol
SMILESCCC(S)C#CBr
InChIInChI=1S/C5H7BrS/c1-2-5(7)3-4-6/h5,7H,2H2,1H3
InChIKeyIYJQHCATWURWOP-UHFFFAOYSA-N
XLogP2.05
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.08
LogP ≤ 52.05
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

1-bromo-3-fluoropent-1-yne
CID 165403622
1-bromo-3-ethylhept-1-yne
CID 170897896
1-bromopent-1-yn-3-yl formate
CID 54042490
1-(1-sulfanylpropylsulfanyl)propane-1-thiol
CID 18185507
Silabutane-2-thiol
CID 21425877
(3S,4S)-3,4-dibromohexane
CID 98087028
2-methylbutane
CID 158117812
2-methylbutane
CID 159175971
heptane-4-thiol
CID 12627260
1-(1-sulfanylethylsulfanyl)propane-1-thiol
CID 139489732
cyanamide;pentane-3-thiol
CID 87193608
1-bromo-3-ethylsulfanylprop-1-yne
CID 13110002

Frequently Asked Questions

What is the IUPAC name of 1-bromopent-1-yne-3-thiol?
The IUPAC name of 1-bromopent-1-yne-3-thiol (CID 57313006) is 1-bromopent-1-yne-3-thiol.
What is the SMILES notation for 1-bromopent-1-yne-3-thiol?
The canonical SMILES for 1-bromopent-1-yne-3-thiol is CCC(S)C#CBr.
What is the InChIKey of 1-bromopent-1-yne-3-thiol?
The InChIKey is IYJQHCATWURWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrS/c1-2-5(7)3-4-6/h5,7H,2H2,1H3.
What are the key properties of 1-bromopent-1-yne-3-thiol?
1-bromopent-1-yne-3-thiol has a molecular weight of 179.08 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopent-1-yne-3-thiol is sourced from PubChem (CID 57313006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).