(E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine

C17H31NS — CID 10731553

IUPAC(E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine
SMILESCCSCCNC(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C17H31NS/c1-6-19-13-12-18-15(3)9-10-16-14(2)8-7-11-17(16,4)5/h8-10,15-16,18H,6-7,11-13H2,1-5H3/b10-9+
InChIKeyDFQNVMJLIZHBSB-MDZDMXLPSA-N
MW281.51 g/mol
LogP4.66
Rot. Bonds7

About (E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine

(E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine (PubChem CID 10731553) has the molecular formula C17H31NS and a molecular weight of 281.51 g/mol. Its IUPAC name is (E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine.

Molecular Properties

Compound Name(E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine
PubChem CID10731553
Molecular FormulaC17H31NS
Molecular Weight281.51 g/mol
Exact Mass281.22
IUPAC Name(E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine
SMILESCCSCCNC(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C17H31NS/c1-6-19-13-12-18-15(3)9-10-16-14(2)8-7-11-17(16,4)5/h8-10,15-16,18H,6-7,11-13H2,1-5H3/b10-9+
InChIKeyDFQNVMJLIZHBSB-MDZDMXLPSA-N
XLogP4.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.51
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-2-(3,4,4,9,10-pentamethylundeca-2,8-dienylsulfanyl)ethanamine
CID 123866840
2-[(4-ethyl-4-methylcyclopent-2-en-1-yl)methylsulfanyl]-N-propan-2-ylpropan-2-amine
CID 146385209
2-[(3E)-5-(2,2-dimethylpropyl)-7-methylocta-3,7-dienyl]sulfanyl-4-methylpent-1-en-3-amine
CID 155417462
(E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine
CID 10493102
(E)-N-(methylsulfanylmethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine
CID 10658554
[[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]amino]methyl thiocyanate
CID 10730356

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine?
The IUPAC name of (E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine (CID 10731553) is (E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine.
What is the SMILES notation for (E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine?
The canonical SMILES for (E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine is CCSCCNC(C)/C=C/C1C(C)=CCCC1(C)C.
What is the InChIKey of (E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine?
The InChIKey is DFQNVMJLIZHBSB-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H31NS/c1-6-19-13-12-18-15(3)9-10-16-14(2)8-7-11-17(16,4)5/h8-10,15-16,18H,6-7,11-13H2,1-5H3/b10-9+.
What are the key properties of (E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine?
(E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine has a molecular weight of 281.51 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine is sourced from PubChem (CID 10731553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).