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

C9H15NS — CID 89332763

IUPAC(1E,3Z)-N,N-dimethyl-3-methylsulfanylhexa-1,3,5-trien-1-amine
SMILESC=C/C=C(/C=C/N(C)C)SC
InChIInChI=1S/C9H15NS/c1-5-6-9(11-4)7-8-10(2)3/h5-8H,1H2,2-4H3/b8-7+,9-6-
InChIKeyOQGDROLZKBQSFQ-NEVGTANLSA-N
MW169.29 g/mol
LogP2.49
Rot. Bonds4

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

(1E,3Z)-N,N-dimethyl-3-methylsulfanylhexa-1,3,5-trien-1-amine (PubChem CID 89332763) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is (1E,3Z)-N,N-dimethyl-3-methylsulfanylhexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1E,3Z)-N,N-dimethyl-3-methylsulfanylhexa-1,3,5-trien-1-amine
PubChem CID89332763
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name(1E,3Z)-N,N-dimethyl-3-methylsulfanylhexa-1,3,5-trien-1-amine
SMILESC=C/C=C(/C=C/N(C)C)SC
InChIInChI=1S/C9H15NS/c1-5-6-9(11-4)7-8-10(2)3/h5-8H,1H2,2-4H3/b8-7+,9-6-
InChIKeyOQGDROLZKBQSFQ-NEVGTANLSA-N
XLogP2.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.49
H-Bond Donors ≤ 50
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 (1E,3Z)-N,N-dimethyl-3-methylsulfanylhexa-1,3,5-trien-1-amine?
The IUPAC name of (1E,3Z)-N,N-dimethyl-3-methylsulfanylhexa-1,3,5-trien-1-amine (CID 89332763) is (1E,3Z)-N,N-dimethyl-3-methylsulfanylhexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1E,3Z)-N,N-dimethyl-3-methylsulfanylhexa-1,3,5-trien-1-amine?
The canonical SMILES for (1E,3Z)-N,N-dimethyl-3-methylsulfanylhexa-1,3,5-trien-1-amine is C=C/C=C(/C=C/N(C)C)SC.
What is the InChIKey of (1E,3Z)-N,N-dimethyl-3-methylsulfanylhexa-1,3,5-trien-1-amine?
The InChIKey is OQGDROLZKBQSFQ-NEVGTANLSA-N. The full InChI is InChI=1S/C9H15NS/c1-5-6-9(11-4)7-8-10(2)3/h5-8H,1H2,2-4H3/b8-7+,9-6-.
What are the key properties of (1E,3Z)-N,N-dimethyl-3-methylsulfanylhexa-1,3,5-trien-1-amine?
(1E,3Z)-N,N-dimethyl-3-methylsulfanylhexa-1,3,5-trien-1-amine has a molecular weight of 169.29 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-N,N-dimethyl-3-methylsulfanylhexa-1,3,5-trien-1-amine is sourced from PubChem (CID 89332763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).