3,4-dimethyl-N-(3-methylsulfinylpropyl)cyclohexan-1-amine

C12H25NOS — CID 75508869

IUPAC3,4-dimethyl-N-(3-methylsulfinylpropyl)cyclohexan-1-amine
SMILESCC1CCC(NCCCS(C)=O)CC1C
InChIInChI=1S/C12H25NOS/c1-10-5-6-12(9-11(10)2)13-7-4-8-15(3)14/h10-13H,4-9H2,1-3H3
InChIKeyQIUFNXKGQNULCG-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.17
Rot. Bonds5

About 3,4-dimethyl-N-(3-methylsulfinylpropyl)cyclohexan-1-amine

3,4-dimethyl-N-(3-methylsulfinylpropyl)cyclohexan-1-amine (PubChem CID 75508869) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 3,4-dimethyl-N-(3-methylsulfinylpropyl)cyclohexan-1-amine.

Molecular Properties

Compound Name3,4-dimethyl-N-(3-methylsulfinylpropyl)cyclohexan-1-amine
PubChem CID75508869
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name3,4-dimethyl-N-(3-methylsulfinylpropyl)cyclohexan-1-amine
SMILESCC1CCC(NCCCS(C)=O)CC1C
InChIInChI=1S/C12H25NOS/c1-10-5-6-12(9-11(10)2)13-7-4-8-15(3)14/h10-13H,4-9H2,1-3H3
InChIKeyQIUFNXKGQNULCG-UHFFFAOYSA-N
XLogP2.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-(3-methylsulfinylpropyl)cyclohexan-1-amine?
The IUPAC name of 3,4-dimethyl-N-(3-methylsulfinylpropyl)cyclohexan-1-amine (CID 75508869) is 3,4-dimethyl-N-(3-methylsulfinylpropyl)cyclohexan-1-amine.
What is the SMILES notation for 3,4-dimethyl-N-(3-methylsulfinylpropyl)cyclohexan-1-amine?
The canonical SMILES for 3,4-dimethyl-N-(3-methylsulfinylpropyl)cyclohexan-1-amine is CC1CCC(NCCCS(C)=O)CC1C.
What is the InChIKey of 3,4-dimethyl-N-(3-methylsulfinylpropyl)cyclohexan-1-amine?
The InChIKey is QIUFNXKGQNULCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-10-5-6-12(9-11(10)2)13-7-4-8-15(3)14/h10-13H,4-9H2,1-3H3.
What are the key properties of 3,4-dimethyl-N-(3-methylsulfinylpropyl)cyclohexan-1-amine?
3,4-dimethyl-N-(3-methylsulfinylpropyl)cyclohexan-1-amine has a molecular weight of 231.40 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-(3-methylsulfinylpropyl)cyclohexan-1-amine is sourced from PubChem (CID 75508869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).