[3-methyl-4-(methylamino)cyclohexyl]methanethiol

C9H19NS — CID 147928988

IUPAC[3-methyl-4-(methylamino)cyclohexyl]methanethiol
SMILESCNC1CCC(CS)CC1C
InChIInChI=1S/C9H19NS/c1-7-5-8(6-11)3-4-9(7)10-2/h7-11H,3-6H2,1-2H3
InChIKeyIJMOGZRPDQEVMH-UHFFFAOYSA-N
MW173.32 g/mol
LogP1.94
Rot. Bonds2

About [3-methyl-4-(methylamino)cyclohexyl]methanethiol

[3-methyl-4-(methylamino)cyclohexyl]methanethiol (PubChem CID 147928988) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is [3-methyl-4-(methylamino)cyclohexyl]methanethiol.

Molecular Properties

Compound Name[3-methyl-4-(methylamino)cyclohexyl]methanethiol
PubChem CID147928988
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name[3-methyl-4-(methylamino)cyclohexyl]methanethiol
SMILESCNC1CCC(CS)CC1C
InChIInChI=1S/C9H19NS/c1-7-5-8(6-11)3-4-9(7)10-2/h7-11H,3-6H2,1-2H3
InChIKeyIJMOGZRPDQEVMH-UHFFFAOYSA-N
XLogP1.94
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,2,6-trimethylcyclohexan-1-amine
CID 16778202
2-[2-(3-Methylcyclohexyl)butylamino]ethanethiol
CID 217534
2,4-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
CID 116615575
N-ethyl-2,4-dimethylcyclohexan-1-amine
CID 57086711
[4-(Methylaminomethyl)cyclohexyl]methanethiol
CID 57568693
4-methyl-N-(2-methylsulfanylethyl)cyclohexan-1-amine
CID 60663692
2,4-dimethyl-N-propylcyclohexan-1-amine
CID 61748923
4-ethyl-N-methyl-2-(2-methylpropyl)cyclohexan-1-amine
CID 61750493
N,2,4-trimethylcyclohexan-1-amine
CID 61751254
2,4-dimethyl-N-propan-2-ylcyclohexan-1-amine
CID 63996664
(2-Ethyl-5-methylpiperidin-3-yl)methanethiol
CID 88305527
(6-Ethyl-5-methylpiperidin-3-yl)methanethiol
CID 88305529

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(methylamino)cyclohexyl]methanethiol?
The IUPAC name of [3-methyl-4-(methylamino)cyclohexyl]methanethiol (CID 147928988) is [3-methyl-4-(methylamino)cyclohexyl]methanethiol.
What is the SMILES notation for [3-methyl-4-(methylamino)cyclohexyl]methanethiol?
The canonical SMILES for [3-methyl-4-(methylamino)cyclohexyl]methanethiol is CNC1CCC(CS)CC1C.
What is the InChIKey of [3-methyl-4-(methylamino)cyclohexyl]methanethiol?
The InChIKey is IJMOGZRPDQEVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-7-5-8(6-11)3-4-9(7)10-2/h7-11H,3-6H2,1-2H3.
What are the key properties of [3-methyl-4-(methylamino)cyclohexyl]methanethiol?
[3-methyl-4-(methylamino)cyclohexyl]methanethiol has a molecular weight of 173.32 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(methylamino)cyclohexyl]methanethiol is sourced from PubChem (CID 147928988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).