(1Z,3E)-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)buta-1,3-diene-1-thiol

C10H15NS — CID 5314564

IUPAC(1Z,3E)-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)buta-1,3-diene-1-thiol
SMILESCN1CC=C(/C=C/C=C\S)CC1
InChIInChI=1S/C10H15NS/c1-11-7-5-10(6-8-11)4-2-3-9-12/h2-5,9,12H,6-8H2,1H3/b4-2+,9-3-
InChIKeyBYOGQDVAGNZCCT-DNJOYJKPSA-N
MW181.30 g/mol
LogP2.25
Rot. Bonds2

About (1Z,3E)-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)buta-1,3-diene-1-thiol

(1Z,3E)-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)buta-1,3-diene-1-thiol (PubChem CID 5314564) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is (1Z,3E)-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)buta-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1Z,3E)-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)buta-1,3-diene-1-thiol
PubChem CID5314564
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name(1Z,3E)-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)buta-1,3-diene-1-thiol
SMILESCN1CC=C(/C=C/C=C\S)CC1
InChIInChI=1S/C10H15NS/c1-11-7-5-10(6-8-11)4-2-3-9-12/h2-5,9,12H,6-8H2,1H3/b4-2+,9-3-
InChIKeyBYOGQDVAGNZCCT-DNJOYJKPSA-N
XLogP2.25
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)buta-1,3-diene-1-thiol?
The IUPAC name of (1Z,3E)-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)buta-1,3-diene-1-thiol (CID 5314564) is (1Z,3E)-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)buta-1,3-diene-1-thiol.
What is the SMILES notation for (1Z,3E)-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)buta-1,3-diene-1-thiol?
The canonical SMILES for (1Z,3E)-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)buta-1,3-diene-1-thiol is CN1CC=C(/C=C/C=C\S)CC1.
What is the InChIKey of (1Z,3E)-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)buta-1,3-diene-1-thiol?
The InChIKey is BYOGQDVAGNZCCT-DNJOYJKPSA-N. The full InChI is InChI=1S/C10H15NS/c1-11-7-5-10(6-8-11)4-2-3-9-12/h2-5,9,12H,6-8H2,1H3/b4-2+,9-3-.
What are the key properties of (1Z,3E)-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)buta-1,3-diene-1-thiol?
(1Z,3E)-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)buta-1,3-diene-1-thiol has a molecular weight of 181.30 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)buta-1,3-diene-1-thiol is sourced from PubChem (CID 5314564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).