(3Z)-N-(2-ethylsulfanylethyl)-6-methyl-2-methylidenehepta-3,5-dien-1-amine

C13H23NS — CID 155218121

IUPAC(3Z)-N-(2-ethylsulfanylethyl)-6-methyl-2-methylidenehepta-3,5-dien-1-amine
SMILESC=C(/C=C\C=C(C)C)CNCCSCC
InChIInChI=1S/C13H23NS/c1-5-15-10-9-14-11-13(4)8-6-7-12(2)3/h6-8,14H,4-5,9-11H2,1-3H3/b8-6-
InChIKeyPVQKCGQCHBDTDG-VURMDHGXSA-N
MW225.40 g/mol
LogP3.41
Rot. Bonds8

About (3Z)-N-(2-ethylsulfanylethyl)-6-methyl-2-methylidenehepta-3,5-dien-1-amine

(3Z)-N-(2-ethylsulfanylethyl)-6-methyl-2-methylidenehepta-3,5-dien-1-amine (PubChem CID 155218121) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is (3Z)-N-(2-ethylsulfanylethyl)-6-methyl-2-methylidenehepta-3,5-dien-1-amine.

Molecular Properties

Compound Name(3Z)-N-(2-ethylsulfanylethyl)-6-methyl-2-methylidenehepta-3,5-dien-1-amine
PubChem CID155218121
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC Name(3Z)-N-(2-ethylsulfanylethyl)-6-methyl-2-methylidenehepta-3,5-dien-1-amine
SMILESC=C(/C=C\C=C(C)C)CNCCSCC
InChIInChI=1S/C13H23NS/c1-5-15-10-9-14-11-13(4)8-6-7-12(2)3/h6-8,14H,4-5,9-11H2,1-3H3/b8-6-
InChIKeyPVQKCGQCHBDTDG-VURMDHGXSA-N
XLogP3.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-N-(2-ethylsulfanylethyl)-6-methyl-2-methylidenehepta-3,5-dien-1-amine?
The IUPAC name of (3Z)-N-(2-ethylsulfanylethyl)-6-methyl-2-methylidenehepta-3,5-dien-1-amine (CID 155218121) is (3Z)-N-(2-ethylsulfanylethyl)-6-methyl-2-methylidenehepta-3,5-dien-1-amine.
What is the SMILES notation for (3Z)-N-(2-ethylsulfanylethyl)-6-methyl-2-methylidenehepta-3,5-dien-1-amine?
The canonical SMILES for (3Z)-N-(2-ethylsulfanylethyl)-6-methyl-2-methylidenehepta-3,5-dien-1-amine is C=C(/C=C\C=C(C)C)CNCCSCC.
What is the InChIKey of (3Z)-N-(2-ethylsulfanylethyl)-6-methyl-2-methylidenehepta-3,5-dien-1-amine?
The InChIKey is PVQKCGQCHBDTDG-VURMDHGXSA-N. The full InChI is InChI=1S/C13H23NS/c1-5-15-10-9-14-11-13(4)8-6-7-12(2)3/h6-8,14H,4-5,9-11H2,1-3H3/b8-6-.
What are the key properties of (3Z)-N-(2-ethylsulfanylethyl)-6-methyl-2-methylidenehepta-3,5-dien-1-amine?
(3Z)-N-(2-ethylsulfanylethyl)-6-methyl-2-methylidenehepta-3,5-dien-1-amine has a molecular weight of 225.40 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-(2-ethylsulfanylethyl)-6-methyl-2-methylidenehepta-3,5-dien-1-amine is sourced from PubChem (CID 155218121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).