N,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]sulfanylbutan-1-amine

C13H23NS — CID 142009462

IUPACN,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]sulfanylbutan-1-amine
SMILESC=C(C)/C=C\C(=C)SC(C)CCN(C)C
InChIInChI=1S/C13H23NS/c1-11(2)7-8-12(3)15-13(4)9-10-14(5)6/h7-8,13H,1,3,9-10H2,2,4-6H3/b8-7-
InChIKeyJGUZBXVVQIGFFJ-FPLPWBNLSA-N
MW225.40 g/mol
LogP3.71
Rot. Bonds7

About N,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]sulfanylbutan-1-amine

N,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]sulfanylbutan-1-amine (PubChem CID 142009462) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is N,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]sulfanylbutan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]sulfanylbutan-1-amine
PubChem CID142009462
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC NameN,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]sulfanylbutan-1-amine
SMILESC=C(C)/C=C\C(=C)SC(C)CCN(C)C
InChIInChI=1S/C13H23NS/c1-11(2)7-8-12(3)15-13(4)9-10-14(5)6/h7-8,13H,1,3,9-10H2,2,4-6H3/b8-7-
InChIKeyJGUZBXVVQIGFFJ-FPLPWBNLSA-N
XLogP3.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(Ethylthio)methyl]-1-methyl-1,2,3,6-tetrahydropyridine
CID 14442215
5-(ethylsulfanylmethyl)-1-methyl-3,6-dihydro-2H-pyridine
CID 19933889
1-methyl-4-(propylsulfanylmethyl)-3,6-dihydro-2H-pyridine
CID 14442223
1-ethyl-4-(ethylsulfanylmethyl)-3,6-dihydro-2H-pyridine
CID 14442224
4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium iodide
CID 14442231
4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium
CID 14442232
2-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]ethyl]sulfanyl-N,N-dimethylethanamine
CID 70879466
1-methyl-4-methylsulfanyl-5-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyridine
CID 89197925
4-(2-Prop-1-enylpent-2-enyl)thiomorpholine
CID 123294511
4-cyclohepta-1,3,5-trien-1-ylsulfanyl-N,N,3-trimethylbutan-1-amine
CID 124013447
4-ethenylsulfanyl-1-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]-3,6-dihydro-2H-pyridine
CID 129126917
4-ethenylsulfanyl-5-methyl-1-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]-3,6-dihydro-2H-pyridine
CID 129127064

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]sulfanylbutan-1-amine?
The IUPAC name of N,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]sulfanylbutan-1-amine (CID 142009462) is N,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]sulfanylbutan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]sulfanylbutan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]sulfanylbutan-1-amine is C=C(C)/C=C\C(=C)SC(C)CCN(C)C.
What is the InChIKey of N,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]sulfanylbutan-1-amine?
The InChIKey is JGUZBXVVQIGFFJ-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H23NS/c1-11(2)7-8-12(3)15-13(4)9-10-14(5)6/h7-8,13H,1,3,9-10H2,2,4-6H3/b8-7-.
What are the key properties of N,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]sulfanylbutan-1-amine?
N,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]sulfanylbutan-1-amine has a molecular weight of 225.40 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]sulfanylbutan-1-amine is sourced from PubChem (CID 142009462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).