[4-ethyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine

C13H27NS — CID 43529825

IUPAC[4-ethyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine
SMILESCCC1CCC(CN)C(SCC(C)C)C1
InChIInChI=1S/C13H27NS/c1-4-11-5-6-12(8-14)13(7-11)15-9-10(2)3/h10-13H,4-9,14H2,1-3H3
InChIKeyROFZJMVTOMHJSA-UHFFFAOYSA-N
MW229.43 g/mol
LogP3.53
Rot. Bonds5

About [4-ethyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine

[4-ethyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine (PubChem CID 43529825) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is [4-ethyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-ethyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine
PubChem CID43529825
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Name[4-ethyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine
SMILESCCC1CCC(CN)C(SCC(C)C)C1
InChIInChI=1S/C13H27NS/c1-4-11-5-6-12(8-14)13(7-11)15-9-10(2)3/h10-13H,4-9,14H2,1-3H3
InChIKeyROFZJMVTOMHJSA-UHFFFAOYSA-N
XLogP3.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-ethyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine?
The IUPAC name of [4-ethyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine (CID 43529825) is [4-ethyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine.
What is the SMILES notation for [4-ethyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine?
The canonical SMILES for [4-ethyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine is CCC1CCC(CN)C(SCC(C)C)C1.
What is the InChIKey of [4-ethyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine?
The InChIKey is ROFZJMVTOMHJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-4-11-5-6-12(8-14)13(7-11)15-9-10(2)3/h10-13H,4-9,14H2,1-3H3.
What are the key properties of [4-ethyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine?
[4-ethyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine has a molecular weight of 229.43 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine is sourced from PubChem (CID 43529825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).