(2E,4Z)-6-(methylsulfanylmethyl)-N-propan-2-ylhepta-2,4,6-trien-3-amine

C12H21NS — CID 166780904

IUPAC(2E,4Z)-6-(methylsulfanylmethyl)-N-propan-2-ylhepta-2,4,6-trien-3-amine
SMILESC=C(/C=C\C(=C/C)NC(C)C)CSC
InChIInChI=1S/C12H21NS/c1-6-12(13-10(2)3)8-7-11(4)9-14-5/h6-8,10,13H,4,9H2,1-3,5H3/b8-7-,12-6+
InChIKeyGFLZMYLWKOCWND-HRZQEMGZSA-N
MW211.37 g/mol
LogP3.36
Rot. Bonds6

About (2E,4Z)-6-(methylsulfanylmethyl)-N-propan-2-ylhepta-2,4,6-trien-3-amine

(2E,4Z)-6-(methylsulfanylmethyl)-N-propan-2-ylhepta-2,4,6-trien-3-amine (PubChem CID 166780904) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is (2E,4Z)-6-(methylsulfanylmethyl)-N-propan-2-ylhepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4Z)-6-(methylsulfanylmethyl)-N-propan-2-ylhepta-2,4,6-trien-3-amine
PubChem CID166780904
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name(2E,4Z)-6-(methylsulfanylmethyl)-N-propan-2-ylhepta-2,4,6-trien-3-amine
SMILESC=C(/C=C\C(=C/C)NC(C)C)CSC
InChIInChI=1S/C12H21NS/c1-6-12(13-10(2)3)8-7-11(4)9-14-5/h6-8,10,13H,4,9H2,1-3,5H3/b8-7-,12-6+
InChIKeyGFLZMYLWKOCWND-HRZQEMGZSA-N
XLogP3.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4Z)-6-(methylsulfanylmethyl)-N-propan-2-ylhepta-2,4,6-trien-3-amine with MolForge

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Related Compounds

(3E)-5,5,5-trifluoro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]penta-1,3-dien-2-amine
CID 134568458
2-(Methylsulfanylmethyl)-1,2-dihydropyridine
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5-Methyl-6-propylsulfanyl-1,2-dihydropyridine
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2-(Pentylsulfanylmethyl)-1,2-dihydropyridine
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(1E)-1-[(2E)-2-prop-2-enylidenethiomorpholin-3-ylidene]propan-2-amine
CID 88266701
N-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]sulfanylbuta-1,3-dien-2-amine
CID 88578797
(2E,3E)-3-(2-methylpropylidene)-2-prop-2-enylidenethiomorpholine
CID 89129886
(3E,5E)-3,6-dimethyl-N-(2-methylsulfanylpropyl)octa-3,5-dien-2-amine
CID 89291986
3-Methyl-1-[methyl(dimethylidene)-lambda6-sulfanyl]hexa-3,5-dien-2-amine
CID 91360087
(2S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propyl-1,2-dihydropyrrole
CID 118401251
1-cyclohepta-1,3,5,6-tetraen-1-yl-N-methyl-2-methylsulfanylethanamine
CID 123352641
1-(6-Methylhepta-3,5-dien-2-ylamino)ethanethiol
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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-6-(methylsulfanylmethyl)-N-propan-2-ylhepta-2,4,6-trien-3-amine?
The IUPAC name of (2E,4Z)-6-(methylsulfanylmethyl)-N-propan-2-ylhepta-2,4,6-trien-3-amine (CID 166780904) is (2E,4Z)-6-(methylsulfanylmethyl)-N-propan-2-ylhepta-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4Z)-6-(methylsulfanylmethyl)-N-propan-2-ylhepta-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4Z)-6-(methylsulfanylmethyl)-N-propan-2-ylhepta-2,4,6-trien-3-amine is C=C(/C=C\C(=C/C)NC(C)C)CSC.
What is the InChIKey of (2E,4Z)-6-(methylsulfanylmethyl)-N-propan-2-ylhepta-2,4,6-trien-3-amine?
The InChIKey is GFLZMYLWKOCWND-HRZQEMGZSA-N. The full InChI is InChI=1S/C12H21NS/c1-6-12(13-10(2)3)8-7-11(4)9-14-5/h6-8,10,13H,4,9H2,1-3,5H3/b8-7-,12-6+.
What are the key properties of (2E,4Z)-6-(methylsulfanylmethyl)-N-propan-2-ylhepta-2,4,6-trien-3-amine?
(2E,4Z)-6-(methylsulfanylmethyl)-N-propan-2-ylhepta-2,4,6-trien-3-amine has a molecular weight of 211.37 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-6-(methylsulfanylmethyl)-N-propan-2-ylhepta-2,4,6-trien-3-amine is sourced from PubChem (CID 166780904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).