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

C8H13NS — CID 142272927

IUPAC(3Z)-N-methyl-5-methylsulfanylhexa-1,3,5-trien-2-amine
SMILESC=C(/C=C\C(=C)SC)NC
InChIInChI=1S/C8H13NS/c1-7(9-3)5-6-8(2)10-4/h5-6,9H,1-2H2,3-4H3/b6-5-
InChIKeySRSQGSSMWJLECX-WAYWQWQTSA-N
MW155.27 g/mol
LogP2.15
Rot. Bonds4

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

(3Z)-N-methyl-5-methylsulfanylhexa-1,3,5-trien-2-amine (PubChem CID 142272927) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is (3Z)-N-methyl-5-methylsulfanylhexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3Z)-N-methyl-5-methylsulfanylhexa-1,3,5-trien-2-amine
PubChem CID142272927
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name(3Z)-N-methyl-5-methylsulfanylhexa-1,3,5-trien-2-amine
SMILESC=C(/C=C\C(=C)SC)NC
InChIInChI=1S/C8H13NS/c1-7(9-3)5-6-8(2)10-4/h5-6,9H,1-2H2,3-4H3/b6-5-
InChIKeySRSQGSSMWJLECX-WAYWQWQTSA-N
XLogP2.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.15
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 (3Z)-N-methyl-5-methylsulfanylhexa-1,3,5-trien-2-amine?
The IUPAC name of (3Z)-N-methyl-5-methylsulfanylhexa-1,3,5-trien-2-amine (CID 142272927) is (3Z)-N-methyl-5-methylsulfanylhexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3Z)-N-methyl-5-methylsulfanylhexa-1,3,5-trien-2-amine?
The canonical SMILES for (3Z)-N-methyl-5-methylsulfanylhexa-1,3,5-trien-2-amine is C=C(/C=C\C(=C)SC)NC.
What is the InChIKey of (3Z)-N-methyl-5-methylsulfanylhexa-1,3,5-trien-2-amine?
The InChIKey is SRSQGSSMWJLECX-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H13NS/c1-7(9-3)5-6-8(2)10-4/h5-6,9H,1-2H2,3-4H3/b6-5-.
What are the key properties of (3Z)-N-methyl-5-methylsulfanylhexa-1,3,5-trien-2-amine?
(3Z)-N-methyl-5-methylsulfanylhexa-1,3,5-trien-2-amine has a molecular weight of 155.27 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-methyl-5-methylsulfanylhexa-1,3,5-trien-2-amine is sourced from PubChem (CID 142272927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).