2-[4-(cyclohexen-1-yl)butylamino]ethanethiol

C12H23NS — CID 24837927

IUPAC2-[4-(cyclohexen-1-yl)butylamino]ethanethiol
SMILESSCCNCCCCC1=CCCCC1
InChIInChI=1S/C12H23NS/c14-11-10-13-9-5-4-8-12-6-2-1-3-7-12/h6,13-14H,1-5,7-11H2
InChIKeyUUNCCMMRFDWTKB-UHFFFAOYSA-N
MW213.39 g/mol
LogP3.18
Rot. Bonds7

About 2-[4-(cyclohexen-1-yl)butylamino]ethanethiol

2-[4-(cyclohexen-1-yl)butylamino]ethanethiol (PubChem CID 24837927) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is 2-[4-(cyclohexen-1-yl)butylamino]ethanethiol.

Molecular Properties

Compound Name2-[4-(cyclohexen-1-yl)butylamino]ethanethiol
PubChem CID24837927
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name2-[4-(cyclohexen-1-yl)butylamino]ethanethiol
SMILESSCCNCCCCC1=CCCCC1
InChIInChI=1S/C12H23NS/c14-11-10-13-9-5-4-8-12-6-2-1-3-7-12/h6,13-14H,1-5,7-11H2
InChIKeyUUNCCMMRFDWTKB-UHFFFAOYSA-N
XLogP3.18
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.18
H-Bond Donors ≤ 52
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Ethanethiol, 2-((4-(1-cyclohexenyl)butyl)amino)-, hydrogen sulfate
CID 24837926
2-(cyclohexen-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 116615526
(2-Cyclohex-1-EN-1-ylethyl)propylamine
CID 3853024
(2-Cyclohex-1-EN-1-ylethyl)ethylamine
CID 5152163
3-[(1S,2R)-2-methyl-4-(propylaminomethyl)cyclohex-3-en-1-yl]propane-1-thiol
CID 117861843
12-[[(Z)-octadec-9-enyl]amino]dodecane-1-thiol
CID 118073015
4-(7-Methyl-2,3,4,5-tetrahydrothiepin-2-yl)-1,2,3,6-tetrahydropyridine
CID 123222101
12-(Octadec-9-enylamino)dodecane-1-thiol
CID 123462088
3-(cyclohexen-1-yl)-N-propylpropan-1-amine
CID 144585159
ethane;4-methyl-N-(2-methylsulfanylethyl)cyclohex-3-en-1-amine
CID 154694584
(E)-5-[2-(ethylamino)ethyl]-2-methylidenehept-5-ene-1-thiol
CID 154966852
(E)-4-methyl-8-(methylamino)-6-methylideneoct-3-ene-1-thiol
CID 155158050

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexen-1-yl)butylamino]ethanethiol?
The IUPAC name of 2-[4-(cyclohexen-1-yl)butylamino]ethanethiol (CID 24837927) is 2-[4-(cyclohexen-1-yl)butylamino]ethanethiol.
What is the SMILES notation for 2-[4-(cyclohexen-1-yl)butylamino]ethanethiol?
The canonical SMILES for 2-[4-(cyclohexen-1-yl)butylamino]ethanethiol is SCCNCCCCC1=CCCCC1.
What is the InChIKey of 2-[4-(cyclohexen-1-yl)butylamino]ethanethiol?
The InChIKey is UUNCCMMRFDWTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS/c14-11-10-13-9-5-4-8-12-6-2-1-3-7-12/h6,13-14H,1-5,7-11H2.
What are the key properties of 2-[4-(cyclohexen-1-yl)butylamino]ethanethiol?
2-[4-(cyclohexen-1-yl)butylamino]ethanethiol has a molecular weight of 213.39 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexen-1-yl)butylamino]ethanethiol is sourced from PubChem (CID 24837927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).