(1Z,3E)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-diene-1-thiol

C8H13NS — CID 155402967

IUPAC(1Z,3E)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-diene-1-thiol
SMILESC/C=C(/C=C\S)\C=C/NC
InChIInChI=1S/C8H13NS/c1-3-8(5-7-10)4-6-9-2/h3-7,9-10H,1-2H3/b6-4-,7-5-,8-3+
InChIKeyFMZVAAISCDEZGU-PNBRBLAVSA-N
MW155.27 g/mol
LogP2.11
Rot. Bonds3

About (1Z,3E)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-diene-1-thiol

(1Z,3E)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-diene-1-thiol (PubChem CID 155402967) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is (1Z,3E)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1Z,3E)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-diene-1-thiol
PubChem CID155402967
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name(1Z,3E)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-diene-1-thiol
SMILESC/C=C(/C=C\S)\C=C/NC
InChIInChI=1S/C8H13NS/c1-3-8(5-7-10)4-6-9-2/h3-7,9-10H,1-2H3/b6-4-,7-5-,8-3+
InChIKeyFMZVAAISCDEZGU-PNBRBLAVSA-N
XLogP2.11
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.11
H-Bond Donors ≤ 52
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)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-diene-1-thiol?
The IUPAC name of (1Z,3E)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-diene-1-thiol (CID 155402967) is (1Z,3E)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-diene-1-thiol.
What is the SMILES notation for (1Z,3E)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-diene-1-thiol?
The canonical SMILES for (1Z,3E)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-diene-1-thiol is C/C=C(/C=C\S)\C=C/NC.
What is the InChIKey of (1Z,3E)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-diene-1-thiol?
The InChIKey is FMZVAAISCDEZGU-PNBRBLAVSA-N. The full InChI is InChI=1S/C8H13NS/c1-3-8(5-7-10)4-6-9-2/h3-7,9-10H,1-2H3/b6-4-,7-5-,8-3+.
What are the key properties of (1Z,3E)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-diene-1-thiol?
(1Z,3E)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-diene-1-thiol has a molecular weight of 155.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-diene-1-thiol is sourced from PubChem (CID 155402967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).