5-[2-[(E)-2-ethylhex-2-enyl]sulfanylcyclohexa-2,4-dien-1-yl]-4-methylpentan-1-amine

C20H35NS — CID 142160705

IUPAC5-[2-[(E)-2-ethylhex-2-enyl]sulfanylcyclohexa-2,4-dien-1-yl]-4-methylpentan-1-amine
SMILESCCC/C=C(\CC)CSC1=CC=CCC1CC(C)CCCN
InChIInChI=1S/C20H35NS/c1-4-6-11-18(5-2)16-22-20-13-8-7-12-19(20)15-17(3)10-9-14-21/h7-8,11,13,17,19H,4-6,9-10,12,14-16,21H2,1-3H3/b18-11+
InChIKeyYUXMZNNZVLHABE-WOJGMQOQSA-N
MW321.57 g/mol
LogP6.08
Rot. Bonds11

About 5-[2-[(E)-2-ethylhex-2-enyl]sulfanylcyclohexa-2,4-dien-1-yl]-4-methylpentan-1-amine

5-[2-[(E)-2-ethylhex-2-enyl]sulfanylcyclohexa-2,4-dien-1-yl]-4-methylpentan-1-amine (PubChem CID 142160705) has the molecular formula C20H35NS and a molecular weight of 321.57 g/mol. Its IUPAC name is 5-[2-[(E)-2-ethylhex-2-enyl]sulfanylcyclohexa-2,4-dien-1-yl]-4-methylpentan-1-amine.

Molecular Properties

Compound Name5-[2-[(E)-2-ethylhex-2-enyl]sulfanylcyclohexa-2,4-dien-1-yl]-4-methylpentan-1-amine
PubChem CID142160705
Molecular FormulaC20H35NS
Molecular Weight321.57 g/mol
Exact Mass321.25
IUPAC Name5-[2-[(E)-2-ethylhex-2-enyl]sulfanylcyclohexa-2,4-dien-1-yl]-4-methylpentan-1-amine
SMILESCCC/C=C(\CC)CSC1=CC=CCC1CC(C)CCCN
InChIInChI=1S/C20H35NS/c1-4-6-11-18(5-2)16-22-20-13-8-7-12-19(20)15-17(3)10-9-14-21/h7-8,11,13,17,19H,4-6,9-10,12,14-16,21H2,1-3H3/b18-11+
InChIKeyYUXMZNNZVLHABE-WOJGMQOQSA-N
XLogP6.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.57
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[2-[(E)-2-ethylhex-2-enyl]sulfanylcyclohexa-2,4-dien-1-yl]-4-methylpentan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethanamine
CID 19802885
2,6-Dimethyl-3-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine
CID 71166149
2-(3,7,11,15-Tetramethyl-2-hexadecaen-1-ylthio)ethylamine
CID 73654277
(7S,13Z)-7-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)sulfanyl-2-ethyl-13-methyl-5,8-dimethylidenehexadeca-13,15-dien-1-amine
CID 89263014
3-[3-(2-Propylpentylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-amine
CID 90785052
3-[5-(Cyclohexylmethylsulfanyl)-6-methylcyclohexa-2,4-dien-1-yl]pentan-1-amine
CID 90967794
3-[3-(3-Cyclohexylpropylsulfanyl)cyclohexa-2,4-dien-1-yl]pentan-1-amine
CID 91253982
3-(5-Butylsulfanylcyclohexa-1,5-dien-1-yl)butan-1-amine
CID 91333753
2-[4-(6-methyl-4H-thiopyran-2-yl)cyclohept-4-en-1-yl]ethanamine
CID 123786326
(E)-5-[4-[5-[(Z)-hept-2-en-3-yl]sulfanyl-3-methylpent-1-en-2-yl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]-N-methylhex-1-en-1-amine
CID 126684748
(3-methyl-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl)methanamine
CID 129016113
[(8S)-5,6,7,8-tetrahydro-2H-thiochromen-8-yl]methanamine
CID 129016245

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(E)-2-ethylhex-2-enyl]sulfanylcyclohexa-2,4-dien-1-yl]-4-methylpentan-1-amine?
The IUPAC name of 5-[2-[(E)-2-ethylhex-2-enyl]sulfanylcyclohexa-2,4-dien-1-yl]-4-methylpentan-1-amine (CID 142160705) is 5-[2-[(E)-2-ethylhex-2-enyl]sulfanylcyclohexa-2,4-dien-1-yl]-4-methylpentan-1-amine.
What is the SMILES notation for 5-[2-[(E)-2-ethylhex-2-enyl]sulfanylcyclohexa-2,4-dien-1-yl]-4-methylpentan-1-amine?
The canonical SMILES for 5-[2-[(E)-2-ethylhex-2-enyl]sulfanylcyclohexa-2,4-dien-1-yl]-4-methylpentan-1-amine is CCC/C=C(\CC)CSC1=CC=CCC1CC(C)CCCN.
What is the InChIKey of 5-[2-[(E)-2-ethylhex-2-enyl]sulfanylcyclohexa-2,4-dien-1-yl]-4-methylpentan-1-amine?
The InChIKey is YUXMZNNZVLHABE-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H35NS/c1-4-6-11-18(5-2)16-22-20-13-8-7-12-19(20)15-17(3)10-9-14-21/h7-8,11,13,17,19H,4-6,9-10,12,14-16,21H2,1-3H3/b18-11+.
What are the key properties of 5-[2-[(E)-2-ethylhex-2-enyl]sulfanylcyclohexa-2,4-dien-1-yl]-4-methylpentan-1-amine?
5-[2-[(E)-2-ethylhex-2-enyl]sulfanylcyclohexa-2,4-dien-1-yl]-4-methylpentan-1-amine has a molecular weight of 321.57 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(E)-2-ethylhex-2-enyl]sulfanylcyclohexa-2,4-dien-1-yl]-4-methylpentan-1-amine is sourced from PubChem (CID 142160705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).