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

C10H13NS — CID 170477782

IUPAC4-(5-methyl-3-pyridinyl)but-3-ene-1-thiol
SMILESCc1cncc(C=CCCS)c1
InChIInChI=1S/C10H13NS/c1-9-6-10(8-11-7-9)4-2-3-5-12/h2,4,6-8,12H,3,5H2,1H3
InChIKeyKKUBPUOKIYIMNA-UHFFFAOYSA-N
MW179.29 g/mol
LogP2.72
Rot. Bonds3

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

4-(5-methyl-3-pyridinyl)but-3-ene-1-thiol (PubChem CID 170477782) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 4-(5-methyl-3-pyridinyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(5-methyl-3-pyridinyl)but-3-ene-1-thiol
PubChem CID170477782
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name4-(5-methyl-3-pyridinyl)but-3-ene-1-thiol
SMILESCc1cncc(C=CCCS)c1
InChIInChI=1S/C10H13NS/c1-9-6-10(8-11-7-9)4-2-3-5-12/h2,4,6-8,12H,3,5H2,1H3
InChIKeyKKUBPUOKIYIMNA-UHFFFAOYSA-N
XLogP2.72
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.72
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-methyl-3-pyridinyl)but-3-ene-1-thiol?
The IUPAC name of 4-(5-methyl-3-pyridinyl)but-3-ene-1-thiol (CID 170477782) is 4-(5-methyl-3-pyridinyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(5-methyl-3-pyridinyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(5-methyl-3-pyridinyl)but-3-ene-1-thiol is Cc1cncc(C=CCCS)c1.
What is the InChIKey of 4-(5-methyl-3-pyridinyl)but-3-ene-1-thiol?
The InChIKey is KKUBPUOKIYIMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-9-6-10(8-11-7-9)4-2-3-5-12/h2,4,6-8,12H,3,5H2,1H3.
What are the key properties of 4-(5-methyl-3-pyridinyl)but-3-ene-1-thiol?
4-(5-methyl-3-pyridinyl)but-3-ene-1-thiol has a molecular weight of 179.29 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-3-pyridinyl)but-3-ene-1-thiol is sourced from PubChem (CID 170477782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).