(3Z,5Z)-7-aminohepta-1,3,5-triene-2-thiol

C7H11NS — CID 89418541

IUPAC(3Z,5Z)-7-aminohepta-1,3,5-triene-2-thiol
SMILESC=C(S)/C=C\C=C/CN
InChIInChI=1S/C7H11NS/c1-7(9)5-3-2-4-6-8/h2-5,9H,1,6,8H2/b4-2-,5-3-
InChIKeyCALZSHIEIDTVPA-JVLMNHKTSA-N
MW141.24 g/mol
LogP1.50
Rot. Bonds3

About (3Z,5Z)-7-aminohepta-1,3,5-triene-2-thiol

(3Z,5Z)-7-aminohepta-1,3,5-triene-2-thiol (PubChem CID 89418541) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is (3Z,5Z)-7-aminohepta-1,3,5-triene-2-thiol.

Molecular Properties

Compound Name(3Z,5Z)-7-aminohepta-1,3,5-triene-2-thiol
PubChem CID89418541
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name(3Z,5Z)-7-aminohepta-1,3,5-triene-2-thiol
SMILESC=C(S)/C=C\C=C/CN
InChIInChI=1S/C7H11NS/c1-7(9)5-3-2-4-6-8/h2-5,9H,1,6,8H2/b4-2-,5-3-
InChIKeyCALZSHIEIDTVPA-JVLMNHKTSA-N
XLogP1.50
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 51.50
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)-7-aminohepta-1,3,5-triene-2-thiol?
The IUPAC name of (3Z,5Z)-7-aminohepta-1,3,5-triene-2-thiol (CID 89418541) is (3Z,5Z)-7-aminohepta-1,3,5-triene-2-thiol.
What is the SMILES notation for (3Z,5Z)-7-aminohepta-1,3,5-triene-2-thiol?
The canonical SMILES for (3Z,5Z)-7-aminohepta-1,3,5-triene-2-thiol is C=C(S)/C=C\C=C/CN.
What is the InChIKey of (3Z,5Z)-7-aminohepta-1,3,5-triene-2-thiol?
The InChIKey is CALZSHIEIDTVPA-JVLMNHKTSA-N. The full InChI is InChI=1S/C7H11NS/c1-7(9)5-3-2-4-6-8/h2-5,9H,1,6,8H2/b4-2-,5-3-.
What are the key properties of (3Z,5Z)-7-aminohepta-1,3,5-triene-2-thiol?
(3Z,5Z)-7-aminohepta-1,3,5-triene-2-thiol has a molecular weight of 141.24 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-7-aminohepta-1,3,5-triene-2-thiol is sourced from PubChem (CID 89418541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).