(2E,4Z)-N-methyl-6-(methylsulfanylmethyl)hepta-2,4,6-trien-3-amine

C10H17NS — CID 134516437

IUPAC(2E,4Z)-N-methyl-6-(methylsulfanylmethyl)hepta-2,4,6-trien-3-amine
SMILESC=C(/C=C\C(=C/C)NC)CSC
InChIInChI=1S/C10H17NS/c1-5-10(11-3)7-6-9(2)8-12-4/h5-7,11H,2,8H2,1,3-4H3/b7-6-,10-5+
InChIKeyHAKILGXRKVJDTI-JQEGGOPCSA-N
MW183.32 g/mol
LogP2.59
Rot. Bonds5

About (2E,4Z)-N-methyl-6-(methylsulfanylmethyl)hepta-2,4,6-trien-3-amine

(2E,4Z)-N-methyl-6-(methylsulfanylmethyl)hepta-2,4,6-trien-3-amine (PubChem CID 134516437) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is (2E,4Z)-N-methyl-6-(methylsulfanylmethyl)hepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4Z)-N-methyl-6-(methylsulfanylmethyl)hepta-2,4,6-trien-3-amine
PubChem CID134516437
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name(2E,4Z)-N-methyl-6-(methylsulfanylmethyl)hepta-2,4,6-trien-3-amine
SMILESC=C(/C=C\C(=C/C)NC)CSC
InChIInChI=1S/C10H17NS/c1-5-10(11-3)7-6-9(2)8-12-4/h5-7,11H,2,8H2,1,3-4H3/b7-6-,10-5+
InChIKeyHAKILGXRKVJDTI-JQEGGOPCSA-N
XLogP2.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 52.59
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 (2E,4Z)-N-methyl-6-(methylsulfanylmethyl)hepta-2,4,6-trien-3-amine?
The IUPAC name of (2E,4Z)-N-methyl-6-(methylsulfanylmethyl)hepta-2,4,6-trien-3-amine (CID 134516437) is (2E,4Z)-N-methyl-6-(methylsulfanylmethyl)hepta-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4Z)-N-methyl-6-(methylsulfanylmethyl)hepta-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4Z)-N-methyl-6-(methylsulfanylmethyl)hepta-2,4,6-trien-3-amine is C=C(/C=C\C(=C/C)NC)CSC.
What is the InChIKey of (2E,4Z)-N-methyl-6-(methylsulfanylmethyl)hepta-2,4,6-trien-3-amine?
The InChIKey is HAKILGXRKVJDTI-JQEGGOPCSA-N. The full InChI is InChI=1S/C10H17NS/c1-5-10(11-3)7-6-9(2)8-12-4/h5-7,11H,2,8H2,1,3-4H3/b7-6-,10-5+.
What are the key properties of (2E,4Z)-N-methyl-6-(methylsulfanylmethyl)hepta-2,4,6-trien-3-amine?
(2E,4Z)-N-methyl-6-(methylsulfanylmethyl)hepta-2,4,6-trien-3-amine has a molecular weight of 183.32 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-N-methyl-6-(methylsulfanylmethyl)hepta-2,4,6-trien-3-amine is sourced from PubChem (CID 134516437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).