2-[4-[(1R,3R)-3-methylcyclohexyl]butylamino]ethanethiol

C13H27NS — CID 99867871

IUPAC2-[4-[(1R,3R)-3-methylcyclohexyl]butylamino]ethanethiol
SMILESC[C@@H]1CCC[C@H](CCCCNCCS)C1
InChIInChI=1S/C13H27NS/c1-12-5-4-7-13(11-12)6-2-3-8-14-9-10-15/h12-15H,2-11H2,1H3/t12-,13+/m1/s1
InChIKeyJCVBAPJBPOEJSK-OLZOCXBDSA-N
MW229.43 g/mol
LogP3.50
Rot. Bonds7

About 2-[4-[(1R,3R)-3-methylcyclohexyl]butylamino]ethanethiol

2-[4-[(1R,3R)-3-methylcyclohexyl]butylamino]ethanethiol (PubChem CID 99867871) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is 2-[4-[(1R,3R)-3-methylcyclohexyl]butylamino]ethanethiol.

Molecular Properties

Compound Name2-[4-[(1R,3R)-3-methylcyclohexyl]butylamino]ethanethiol
PubChem CID99867871
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Name2-[4-[(1R,3R)-3-methylcyclohexyl]butylamino]ethanethiol
SMILESC[C@@H]1CCC[C@H](CCCCNCCS)C1
InChIInChI=1S/C13H27NS/c1-12-5-4-7-13(11-12)6-2-3-8-14-9-10-15/h12-15H,2-11H2,1H3/t12-,13+/m1/s1
InChIKeyJCVBAPJBPOEJSK-OLZOCXBDSA-N
XLogP3.50
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-methylcyclohexyl)butylamino]ethanethiol;sulfuric acid
CID 71435984
2-[4-[(1S,2S,5R)-2,5-dimethylcyclohexyl]butylamino]ethanethiol
CID 99945917
2-[4-[(1S,2R,4S)-2,4-dimethylcyclohexyl]butylamino]ethanethiol
CID 97107617
1-methyl-3-octadecylcyclohexane
CID 175465709
1-methyl-3-octylcyclohexane
CID 54298070
4-[(3-methylcyclohexyl)methylamino]butan-1-ol
CID 106840660
cis-(1R,3S)-1-methyl-3-propylcyclohexane
CID 154071124
2,2-dimethyl-6-[2-(3-methylcyclohexyl)ethylamino]hexanenitrile
CID 106709352
ethane;N-ethyl-2-[(1S)-3-methylcyclohexyl]ethanamine
CID 145095472
2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)butylamino]ethanethiol;sulfuric acid
CID 91799099
(2S)-1-[2-(3-methylcyclohexyl)ethylamino]propan-2-ol
CID 106932149
N-[2-(3-methoxypropoxy)ethyl]-2-(3-methylcyclohexyl)ethanamine
CID 103179043

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,3R)-3-methylcyclohexyl]butylamino]ethanethiol?
The IUPAC name of 2-[4-[(1R,3R)-3-methylcyclohexyl]butylamino]ethanethiol (CID 99867871) is 2-[4-[(1R,3R)-3-methylcyclohexyl]butylamino]ethanethiol.
What is the SMILES notation for 2-[4-[(1R,3R)-3-methylcyclohexyl]butylamino]ethanethiol?
The canonical SMILES for 2-[4-[(1R,3R)-3-methylcyclohexyl]butylamino]ethanethiol is C[C@@H]1CCC[C@H](CCCCNCCS)C1.
What is the InChIKey of 2-[4-[(1R,3R)-3-methylcyclohexyl]butylamino]ethanethiol?
The InChIKey is JCVBAPJBPOEJSK-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H27NS/c1-12-5-4-7-13(11-12)6-2-3-8-14-9-10-15/h12-15H,2-11H2,1H3/t12-,13+/m1/s1.
What are the key properties of 2-[4-[(1R,3R)-3-methylcyclohexyl]butylamino]ethanethiol?
2-[4-[(1R,3R)-3-methylcyclohexyl]butylamino]ethanethiol has a molecular weight of 229.43 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,3R)-3-methylcyclohexyl]butylamino]ethanethiol is sourced from PubChem (CID 99867871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).