(3Z,5Z)-3-(methylamino)hepta-1,3,5-triene-4-thiol

C8H13NS — CID 129306659

IUPAC(3Z,5Z)-3-(methylamino)hepta-1,3,5-triene-4-thiol
SMILESC=C/C(NC)=C(S)\C=C/C
InChIInChI=1S/C8H13NS/c1-4-6-8(10)7(5-2)9-3/h4-6,9-10H,2H2,1,3H3/b6-4-,8-7-
InChIKeyGNIIXJRXJAFOKN-MOIRPGTBSA-N
MW155.27 g/mol
LogP2.11
Rot. Bonds3

About (3Z,5Z)-3-(methylamino)hepta-1,3,5-triene-4-thiol

(3Z,5Z)-3-(methylamino)hepta-1,3,5-triene-4-thiol (PubChem CID 129306659) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is (3Z,5Z)-3-(methylamino)hepta-1,3,5-triene-4-thiol.

Molecular Properties

Compound Name(3Z,5Z)-3-(methylamino)hepta-1,3,5-triene-4-thiol
PubChem CID129306659
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name(3Z,5Z)-3-(methylamino)hepta-1,3,5-triene-4-thiol
SMILESC=C/C(NC)=C(S)\C=C/C
InChIInChI=1S/C8H13NS/c1-4-6-8(10)7(5-2)9-3/h4-6,9-10H,2H2,1,3H3/b6-4-,8-7-
InChIKeyGNIIXJRXJAFOKN-MOIRPGTBSA-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 (3Z,5Z)-3-(methylamino)hepta-1,3,5-triene-4-thiol?
The IUPAC name of (3Z,5Z)-3-(methylamino)hepta-1,3,5-triene-4-thiol (CID 129306659) is (3Z,5Z)-3-(methylamino)hepta-1,3,5-triene-4-thiol.
What is the SMILES notation for (3Z,5Z)-3-(methylamino)hepta-1,3,5-triene-4-thiol?
The canonical SMILES for (3Z,5Z)-3-(methylamino)hepta-1,3,5-triene-4-thiol is C=C/C(NC)=C(S)\C=C/C.
What is the InChIKey of (3Z,5Z)-3-(methylamino)hepta-1,3,5-triene-4-thiol?
The InChIKey is GNIIXJRXJAFOKN-MOIRPGTBSA-N. The full InChI is InChI=1S/C8H13NS/c1-4-6-8(10)7(5-2)9-3/h4-6,9-10H,2H2,1,3H3/b6-4-,8-7-.
What are the key properties of (3Z,5Z)-3-(methylamino)hepta-1,3,5-triene-4-thiol?
(3Z,5Z)-3-(methylamino)hepta-1,3,5-triene-4-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 (3Z,5Z)-3-(methylamino)hepta-1,3,5-triene-4-thiol is sourced from PubChem (CID 129306659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).