(1E,3Z)-5-methyl-2-methylsulfanylhexa-1,3,5-trien-1-amine

C8H13NS — CID 90048225

IUPAC(1E,3Z)-5-methyl-2-methylsulfanylhexa-1,3,5-trien-1-amine
SMILESC=C(C)/C=C\C(=C/N)SC
InChIInChI=1S/C8H13NS/c1-7(2)4-5-8(6-9)10-3/h4-6H,1,9H2,2-3H3/b5-4-,8-6+
InChIKeyXICWJGUQIFTZML-GSGSLZOQSA-N
MW155.27 g/mol
LogP2.28
Rot. Bonds3

About (1E,3Z)-5-methyl-2-methylsulfanylhexa-1,3,5-trien-1-amine

(1E,3Z)-5-methyl-2-methylsulfanylhexa-1,3,5-trien-1-amine (PubChem CID 90048225) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is (1E,3Z)-5-methyl-2-methylsulfanylhexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1E,3Z)-5-methyl-2-methylsulfanylhexa-1,3,5-trien-1-amine
PubChem CID90048225
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name(1E,3Z)-5-methyl-2-methylsulfanylhexa-1,3,5-trien-1-amine
SMILESC=C(C)/C=C\C(=C/N)SC
InChIInChI=1S/C8H13NS/c1-7(2)4-5-8(6-9)10-3/h4-6H,1,9H2,2-3H3/b5-4-,8-6+
InChIKeyXICWJGUQIFTZML-GSGSLZOQSA-N
XLogP2.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.28
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 (1E,3Z)-5-methyl-2-methylsulfanylhexa-1,3,5-trien-1-amine?
The IUPAC name of (1E,3Z)-5-methyl-2-methylsulfanylhexa-1,3,5-trien-1-amine (CID 90048225) is (1E,3Z)-5-methyl-2-methylsulfanylhexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1E,3Z)-5-methyl-2-methylsulfanylhexa-1,3,5-trien-1-amine?
The canonical SMILES for (1E,3Z)-5-methyl-2-methylsulfanylhexa-1,3,5-trien-1-amine is C=C(C)/C=C\C(=C/N)SC.
What is the InChIKey of (1E,3Z)-5-methyl-2-methylsulfanylhexa-1,3,5-trien-1-amine?
The InChIKey is XICWJGUQIFTZML-GSGSLZOQSA-N. The full InChI is InChI=1S/C8H13NS/c1-7(2)4-5-8(6-9)10-3/h4-6H,1,9H2,2-3H3/b5-4-,8-6+.
What are the key properties of (1E,3Z)-5-methyl-2-methylsulfanylhexa-1,3,5-trien-1-amine?
(1E,3Z)-5-methyl-2-methylsulfanylhexa-1,3,5-trien-1-amine has a molecular weight of 155.27 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-5-methyl-2-methylsulfanylhexa-1,3,5-trien-1-amine is sourced from PubChem (CID 90048225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).