4-(5-bromo-3-pyridinyl)but-3-ene-1-thiol

C9H10BrNS — CID 170479354

IUPAC4-(5-bromo-3-pyridinyl)but-3-ene-1-thiol
SMILESSCCC=Cc1cncc(Br)c1
InChIInChI=1S/C9H10BrNS/c10-9-5-8(6-11-7-9)3-1-2-4-12/h1,3,5-7,12H,2,4H2
InChIKeyXKLALIZTTIUDGR-UHFFFAOYSA-N
MW244.16 g/mol
LogP3.18
Rot. Bonds3

About 4-(5-bromo-3-pyridinyl)but-3-ene-1-thiol

4-(5-bromo-3-pyridinyl)but-3-ene-1-thiol (PubChem CID 170479354) has the molecular formula C9H10BrNS and a molecular weight of 244.16 g/mol. Its IUPAC name is 4-(5-bromo-3-pyridinyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(5-bromo-3-pyridinyl)but-3-ene-1-thiol
PubChem CID170479354
Molecular FormulaC9H10BrNS
Molecular Weight244.16 g/mol
Exact Mass242.97
IUPAC Name4-(5-bromo-3-pyridinyl)but-3-ene-1-thiol
SMILESSCCC=Cc1cncc(Br)c1
InChIInChI=1S/C9H10BrNS/c10-9-5-8(6-11-7-9)3-1-2-4-12/h1,3,5-7,12H,2,4H2
InChIKeyXKLALIZTTIUDGR-UHFFFAOYSA-N
XLogP3.18
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-3-pyridinyl)but-3-ene-1-thiol?
The IUPAC name of 4-(5-bromo-3-pyridinyl)but-3-ene-1-thiol (CID 170479354) is 4-(5-bromo-3-pyridinyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(5-bromo-3-pyridinyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(5-bromo-3-pyridinyl)but-3-ene-1-thiol is SCCC=Cc1cncc(Br)c1.
What is the InChIKey of 4-(5-bromo-3-pyridinyl)but-3-ene-1-thiol?
The InChIKey is XKLALIZTTIUDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNS/c10-9-5-8(6-11-7-9)3-1-2-4-12/h1,3,5-7,12H,2,4H2.
What are the key properties of 4-(5-bromo-3-pyridinyl)but-3-ene-1-thiol?
4-(5-bromo-3-pyridinyl)but-3-ene-1-thiol has a molecular weight of 244.16 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-3-pyridinyl)but-3-ene-1-thiol is sourced from PubChem (CID 170479354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).