(2-butylsulfonyl-4-methylcyclohexyl)methanamine

C12H25NO2S — CID 64697630

IUPAC(2-butylsulfonyl-4-methylcyclohexyl)methanamine
SMILESCCCCS(=O)(=O)C1CC(C)CCC1CN
InChIInChI=1S/C12H25NO2S/c1-3-4-7-16(14,15)12-8-10(2)5-6-11(12)9-13/h10-12H,3-9,13H2,1-2H3
InChIKeyRFQHVNMJEABNCU-UHFFFAOYSA-N
MW247.40 g/mol
LogP1.96
Rot. Bonds5

About (2-butylsulfonyl-4-methylcyclohexyl)methanamine

(2-butylsulfonyl-4-methylcyclohexyl)methanamine (PubChem CID 64697630) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is (2-butylsulfonyl-4-methylcyclohexyl)methanamine.

Molecular Properties

Compound Name(2-butylsulfonyl-4-methylcyclohexyl)methanamine
PubChem CID64697630
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name(2-butylsulfonyl-4-methylcyclohexyl)methanamine
SMILESCCCCS(=O)(=O)C1CC(C)CCC1CN
InChIInChI=1S/C12H25NO2S/c1-3-4-7-16(14,15)12-8-10(2)5-6-11(12)9-13/h10-12H,3-9,13H2,1-2H3
InChIKeyRFQHVNMJEABNCU-UHFFFAOYSA-N
XLogP1.96
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-butylsulfonyl-4-methylcyclohexyl)methanamine?
The IUPAC name of (2-butylsulfonyl-4-methylcyclohexyl)methanamine (CID 64697630) is (2-butylsulfonyl-4-methylcyclohexyl)methanamine.
What is the SMILES notation for (2-butylsulfonyl-4-methylcyclohexyl)methanamine?
The canonical SMILES for (2-butylsulfonyl-4-methylcyclohexyl)methanamine is CCCCS(=O)(=O)C1CC(C)CCC1CN.
What is the InChIKey of (2-butylsulfonyl-4-methylcyclohexyl)methanamine?
The InChIKey is RFQHVNMJEABNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-3-4-7-16(14,15)12-8-10(2)5-6-11(12)9-13/h10-12H,3-9,13H2,1-2H3.
What are the key properties of (2-butylsulfonyl-4-methylcyclohexyl)methanamine?
(2-butylsulfonyl-4-methylcyclohexyl)methanamine has a molecular weight of 247.40 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butylsulfonyl-4-methylcyclohexyl)methanamine is sourced from PubChem (CID 64697630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).