[4-ethyl-2-(3-methylphenyl)sulfinylcyclohexyl]methanamine

C16H25NOS — CID 81333024

IUPAC[4-ethyl-2-(3-methylphenyl)sulfinylcyclohexyl]methanamine
SMILESCCC1CCC(CN)C(S(=O)c2cccc(C)c2)C1
InChIInChI=1S/C16H25NOS/c1-3-13-7-8-14(11-17)16(10-13)19(18)15-6-4-5-12(2)9-15/h4-6,9,13-14,16H,3,7-8,10-11,17H2,1-2H3
InChIKeyTUDTZUCFAAJHNN-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.26
Rot. Bonds4

About [4-ethyl-2-(3-methylphenyl)sulfinylcyclohexyl]methanamine

[4-ethyl-2-(3-methylphenyl)sulfinylcyclohexyl]methanamine (PubChem CID 81333024) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is [4-ethyl-2-(3-methylphenyl)sulfinylcyclohexyl]methanamine.

Molecular Properties

Compound Name[4-ethyl-2-(3-methylphenyl)sulfinylcyclohexyl]methanamine
PubChem CID81333024
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name[4-ethyl-2-(3-methylphenyl)sulfinylcyclohexyl]methanamine
SMILESCCC1CCC(CN)C(S(=O)c2cccc(C)c2)C1
InChIInChI=1S/C16H25NOS/c1-3-13-7-8-14(11-17)16(10-13)19(18)15-6-4-5-12(2)9-15/h4-6,9,13-14,16H,3,7-8,10-11,17H2,1-2H3
InChIKeyTUDTZUCFAAJHNN-UHFFFAOYSA-N
XLogP3.26
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-ethyl-2-(3-methylphenyl)sulfinylcyclohexyl]methanamine?
The IUPAC name of [4-ethyl-2-(3-methylphenyl)sulfinylcyclohexyl]methanamine (CID 81333024) is [4-ethyl-2-(3-methylphenyl)sulfinylcyclohexyl]methanamine.
What is the SMILES notation for [4-ethyl-2-(3-methylphenyl)sulfinylcyclohexyl]methanamine?
The canonical SMILES for [4-ethyl-2-(3-methylphenyl)sulfinylcyclohexyl]methanamine is CCC1CCC(CN)C(S(=O)c2cccc(C)c2)C1.
What is the InChIKey of [4-ethyl-2-(3-methylphenyl)sulfinylcyclohexyl]methanamine?
The InChIKey is TUDTZUCFAAJHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-3-13-7-8-14(11-17)16(10-13)19(18)15-6-4-5-12(2)9-15/h4-6,9,13-14,16H,3,7-8,10-11,17H2,1-2H3.
What are the key properties of [4-ethyl-2-(3-methylphenyl)sulfinylcyclohexyl]methanamine?
[4-ethyl-2-(3-methylphenyl)sulfinylcyclohexyl]methanamine has a molecular weight of 279.45 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-2-(3-methylphenyl)sulfinylcyclohexyl]methanamine is sourced from PubChem (CID 81333024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).