(1Z,3E)-3-methylsulfanylhexa-1,3,5-trien-1-amine

C7H11NS — CID 87174308

IUPAC(1Z,3E)-3-methylsulfanylhexa-1,3,5-trien-1-amine
SMILESC=C/C=C(\C=C/N)SC
InChIInChI=1S/C7H11NS/c1-3-4-7(9-2)5-6-8/h3-6H,1,8H2,2H3/b6-5-,7-4+
InChIKeyQWBUIORPBJUETE-IUQJDUBZSA-N
MW141.24 g/mol
LogP1.89
Rot. Bonds3

About (1Z,3E)-3-methylsulfanylhexa-1,3,5-trien-1-amine

(1Z,3E)-3-methylsulfanylhexa-1,3,5-trien-1-amine (PubChem CID 87174308) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is (1Z,3E)-3-methylsulfanylhexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-3-methylsulfanylhexa-1,3,5-trien-1-amine
PubChem CID87174308
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name(1Z,3E)-3-methylsulfanylhexa-1,3,5-trien-1-amine
SMILESC=C/C=C(\C=C/N)SC
InChIInChI=1S/C7H11NS/c1-3-4-7(9-2)5-6-8/h3-6H,1,8H2,2H3/b6-5-,7-4+
InChIKeyQWBUIORPBJUETE-IUQJDUBZSA-N
XLogP1.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-3-methylsulfanylhexa-1,3,5-trien-1-amine?
The IUPAC name of (1Z,3E)-3-methylsulfanylhexa-1,3,5-trien-1-amine (CID 87174308) is (1Z,3E)-3-methylsulfanylhexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1Z,3E)-3-methylsulfanylhexa-1,3,5-trien-1-amine?
The canonical SMILES for (1Z,3E)-3-methylsulfanylhexa-1,3,5-trien-1-amine is C=C/C=C(\C=C/N)SC.
What is the InChIKey of (1Z,3E)-3-methylsulfanylhexa-1,3,5-trien-1-amine?
The InChIKey is QWBUIORPBJUETE-IUQJDUBZSA-N. The full InChI is InChI=1S/C7H11NS/c1-3-4-7(9-2)5-6-8/h3-6H,1,8H2,2H3/b6-5-,7-4+.
What are the key properties of (1Z,3E)-3-methylsulfanylhexa-1,3,5-trien-1-amine?
(1Z,3E)-3-methylsulfanylhexa-1,3,5-trien-1-amine has a molecular weight of 141.24 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-3-methylsulfanylhexa-1,3,5-trien-1-amine is sourced from PubChem (CID 87174308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).