1-[5-(methylamino)cyclohex-2-en-1-yl]ethanethiol

C9H17NS — CID 163527114

IUPAC1-[5-(methylamino)cyclohex-2-en-1-yl]ethanethiol
SMILESCNC1CC=CC(C(C)S)C1
InChIInChI=1S/C9H17NS/c1-7(11)8-4-3-5-9(6-8)10-2/h3-4,7-11H,5-6H2,1-2H3
InChIKeyDPSLUXIROTUVDT-UHFFFAOYSA-N
MW171.31 g/mol
LogP1.86
Rot. Bonds2

About 1-[5-(methylamino)cyclohex-2-en-1-yl]ethanethiol

1-[5-(methylamino)cyclohex-2-en-1-yl]ethanethiol (PubChem CID 163527114) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 1-[5-(methylamino)cyclohex-2-en-1-yl]ethanethiol.

Molecular Properties

Compound Name1-[5-(methylamino)cyclohex-2-en-1-yl]ethanethiol
PubChem CID163527114
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name1-[5-(methylamino)cyclohex-2-en-1-yl]ethanethiol
SMILESCNC1CC=CC(C(C)S)C1
InChIInChI=1S/C9H17NS/c1-7(11)8-4-3-5-9(6-8)10-2/h3-4,7-11H,5-6H2,1-2H3
InChIKeyDPSLUXIROTUVDT-UHFFFAOYSA-N
XLogP1.86
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Ethylamine, 2-(2-cyclopentenyl)-N,1-dimethyl-
CID 49662
5,6-diethyl-N-propan-2-ylcyclohex-3-en-1-amine
CID 53864753
5,6-diethyl-N-methylcyclohex-3-en-1-amine;methanamine
CID 54254781
5,6-diethyl-N-methylcyclohex-3-en-1-amine
CID 54254782
2-cyclohex-2-en-1-yl-N-methylethanamine
CID 55287952
N-methyl-5-propylcyclohex-3-en-1-amine
CID 58123573
5-(2-aminoethyl)-N-methylcyclohex-3-en-1-amine
CID 58497699
(3-Cyclohex-3-enyl-propyl)-methyl-amine
CID 66707698
6-ethenyl-N,3-dimethylcyclohex-3-en-1-amine
CID 68079913
N,4,6-trimethylcyclohex-3-en-1-amine
CID 69591937
(1Z,4E)-2-amino-3-[4-(methylamino)pentan-2-yl]hepta-1,4-diene-1-thiol
CID 88578732
N-methyl-4-propylcyclohex-2-en-1-amine
CID 88999664

Frequently Asked Questions

What is the IUPAC name of 1-[5-(methylamino)cyclohex-2-en-1-yl]ethanethiol?
The IUPAC name of 1-[5-(methylamino)cyclohex-2-en-1-yl]ethanethiol (CID 163527114) is 1-[5-(methylamino)cyclohex-2-en-1-yl]ethanethiol.
What is the SMILES notation for 1-[5-(methylamino)cyclohex-2-en-1-yl]ethanethiol?
The canonical SMILES for 1-[5-(methylamino)cyclohex-2-en-1-yl]ethanethiol is CNC1CC=CC(C(C)S)C1.
What is the InChIKey of 1-[5-(methylamino)cyclohex-2-en-1-yl]ethanethiol?
The InChIKey is DPSLUXIROTUVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-7(11)8-4-3-5-9(6-8)10-2/h3-4,7-11H,5-6H2,1-2H3.
What are the key properties of 1-[5-(methylamino)cyclohex-2-en-1-yl]ethanethiol?
1-[5-(methylamino)cyclohex-2-en-1-yl]ethanethiol has a molecular weight of 171.31 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(methylamino)cyclohex-2-en-1-yl]ethanethiol is sourced from PubChem (CID 163527114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).