N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine

C12H21NS — CID 156645138

IUPACN-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine
SMILESC=C/C=C(\C=C)SCCCCNCC
InChIInChI=1S/C12H21NS/c1-4-9-12(5-2)14-11-8-7-10-13-6-3/h4-5,9,13H,1-2,6-8,10-11H2,3H3/b12-9+
InChIKeyUTLSLRQOAOAUTL-FMIVXFBMSA-N
MW211.37 g/mol
LogP3.37
Rot. Bonds9

About N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine

N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine (PubChem CID 156645138) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine.

Molecular Properties

Compound NameN-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine
PubChem CID156645138
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC NameN-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine
SMILESC=C/C=C(\C=C)SCCCCNCC
InChIInChI=1S/C12H21NS/c1-4-9-12(5-2)14-11-8-7-10-13-6-3/h4-5,9,13H,1-2,6-8,10-11H2,3H3/b12-9+
InChIKeyUTLSLRQOAOAUTL-FMIVXFBMSA-N
XLogP3.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 53.37
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'}

Analyze N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

(2R)-N-ethyl-2-fluoro-3-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfinylpropan-1-amine
CID 152890764
N-(3-methylsulfanylpropyl)pent-4-en-1-amine
CID 64315148
(2E,4Z,6E)-N-methyl-7-propylsulfanylocta-2,4,6-trien-1-amine
CID 88269467
N-methyl-4-[(2E)-penta-2,4-dien-2-yl]sulfanyl-N-propylbutan-1-amine
CID 132045924
3-[(1Z)-buta-1,3-dienyl]sulfanyl-N-propan-2-ylpropan-1-amine
CID 138748672
1-methylsulfanylbutane;N-prop-2-enylpropan-1-amine
CID 141979838
4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-1-N,1-N,3-N-trimethylbutane-1,3-diamine;prop-1-ene
CID 142488130
1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]sulfanyl-N-methylpropan-2-amine
CID 142873329
N-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N',N'-dimethylethane-1,2-diamine
CID 144977013
(2E)-N-[2-[(E)-but-2-en-2-yl]sulfanylethyl]penta-2,4-dien-2-amine
CID 154968440
3-buta-1,3-dien-2-ylsulfanyl-N,2-dimethylpropan-1-amine
CID 155002060
ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N-methylbutan-1-amine
CID 156645077

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine?
The IUPAC name of N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine (CID 156645138) is N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine.
What is the SMILES notation for N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine?
The canonical SMILES for N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine is C=C/C=C(\C=C)SCCCCNCC.
What is the InChIKey of N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine?
The InChIKey is UTLSLRQOAOAUTL-FMIVXFBMSA-N. The full InChI is InChI=1S/C12H21NS/c1-4-9-12(5-2)14-11-8-7-10-13-6-3/h4-5,9,13H,1-2,6-8,10-11H2,3H3/b12-9+.
What are the key properties of N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine?
N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine has a molecular weight of 211.37 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine is sourced from PubChem (CID 156645138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).