(4E,6Z)-N,N-dimethyl-7-methylsulfanylhepta-4,6-dien-1-amine;ethene

C12H23NS — CID 142806868

IUPAC(4E,6Z)-N,N-dimethyl-7-methylsulfanylhepta-4,6-dien-1-amine;ethene
SMILESC=C.CS/C=C\C=C\CCCN(C)C
InChIInChI=1S/C10H19NS.C2H4/c1-11(2)9-7-5-4-6-8-10-12-3;1-2/h4,6,8,10H,5,7,9H2,1-3H3;1-2H2/b6-4+,10-8-;
InChIKeyNHCZLZMORVBHBS-JYYCZMCCSA-N
MW213.39 g/mol
LogP3.56
Rot. Bonds6

About (4E,6Z)-N,N-dimethyl-7-methylsulfanylhepta-4,6-dien-1-amine;ethene

(4E,6Z)-N,N-dimethyl-7-methylsulfanylhepta-4,6-dien-1-amine;ethene (PubChem CID 142806868) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is (4E,6Z)-N,N-dimethyl-7-methylsulfanylhepta-4,6-dien-1-amine;ethene.

Molecular Properties

Compound Name(4E,6Z)-N,N-dimethyl-7-methylsulfanylhepta-4,6-dien-1-amine;ethene
PubChem CID142806868
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name(4E,6Z)-N,N-dimethyl-7-methylsulfanylhepta-4,6-dien-1-amine;ethene
SMILESC=C.CS/C=C\C=C\CCCN(C)C
InChIInChI=1S/C10H19NS.C2H4/c1-11(2)9-7-5-4-6-8-10-12-3;1-2/h4,6,8,10H,5,7,9H2,1-3H3;1-2H2/b6-4+,10-8-;
InChIKeyNHCZLZMORVBHBS-JYYCZMCCSA-N
XLogP3.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4E)-N,N-dimethylhepta-4,6-dien-1-amine
CID 12347288
N,N-dimethylhepta-4,6-dien-1-amine
CID 54118511
N,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]sulfanylbutan-1-amine
CID 142009462
(3Z)-7-(dimethylamino)hepta-1,3-diene-4-thiol
CID 143294120
(Z)-N,N-dimethyl-4-methylsulfanylhex-4-en-1-amine;ethane
CID 143858939
(3Z,5E)-N-methyl-5-methylsulfanyl-N-propylocta-3,5,7-trien-1-amine
CID 143866493
N-[(Z)-3-cyclohepta-1,3,4,6-tetraen-1-yl-4-methylsulfanylbut-3-enyl]-N-propylpentan-1-amine
CID 144372473
1-(Dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol;ethene
CID 163393726
3-methylidene-N,N-bis(2-methylsulfanylethyl)hepta-4,6-dien-1-amine
CID 172126386
N,N-bis(2-ethylsulfanylethyl)-3-methylidenehepta-4,6-dien-1-amine
CID 172126392
N,N-dimethyl-1-(2H-thiopyran-2-yl)methanamine
CID 176102041
(4E,6Z)-N,N-dimethyl-7-methylsulfanylhepta-4,6-dien-1-amine
CID 142806869

Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-N,N-dimethyl-7-methylsulfanylhepta-4,6-dien-1-amine;ethene?
The IUPAC name of (4E,6Z)-N,N-dimethyl-7-methylsulfanylhepta-4,6-dien-1-amine;ethene (CID 142806868) is (4E,6Z)-N,N-dimethyl-7-methylsulfanylhepta-4,6-dien-1-amine;ethene.
What is the SMILES notation for (4E,6Z)-N,N-dimethyl-7-methylsulfanylhepta-4,6-dien-1-amine;ethene?
The canonical SMILES for (4E,6Z)-N,N-dimethyl-7-methylsulfanylhepta-4,6-dien-1-amine;ethene is C=C.CS/C=C\C=C\CCCN(C)C.
What is the InChIKey of (4E,6Z)-N,N-dimethyl-7-methylsulfanylhepta-4,6-dien-1-amine;ethene?
The InChIKey is NHCZLZMORVBHBS-JYYCZMCCSA-N. The full InChI is InChI=1S/C10H19NS.C2H4/c1-11(2)9-7-5-4-6-8-10-12-3;1-2/h4,6,8,10H,5,7,9H2,1-3H3;1-2H2/b6-4+,10-8-;.
What are the key properties of (4E,6Z)-N,N-dimethyl-7-methylsulfanylhepta-4,6-dien-1-amine;ethene?
(4E,6Z)-N,N-dimethyl-7-methylsulfanylhepta-4,6-dien-1-amine;ethene has a molecular weight of 213.39 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-N,N-dimethyl-7-methylsulfanylhepta-4,6-dien-1-amine;ethene is sourced from PubChem (CID 142806868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).