2-butylsulfinyl-N,4,4-trimethylcyclohexan-1-amine

C13H27NOS — CID 64655762

IUPAC2-butylsulfinyl-N,4,4-trimethylcyclohexan-1-amine
SMILESCCCCS(=O)C1CC(C)(C)CCC1NC
InChIInChI=1S/C13H27NOS/c1-5-6-9-16(15)12-10-13(2,3)8-7-11(12)14-4/h11-12,14H,5-10H2,1-4H3
InChIKeyCDGIPMLWMFZWBF-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.70
Rot. Bonds5

About 2-butylsulfinyl-N,4,4-trimethylcyclohexan-1-amine

2-butylsulfinyl-N,4,4-trimethylcyclohexan-1-amine (PubChem CID 64655762) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is 2-butylsulfinyl-N,4,4-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name2-butylsulfinyl-N,4,4-trimethylcyclohexan-1-amine
PubChem CID64655762
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name2-butylsulfinyl-N,4,4-trimethylcyclohexan-1-amine
SMILESCCCCS(=O)C1CC(C)(C)CCC1NC
InChIInChI=1S/C13H27NOS/c1-5-6-9-16(15)12-10-13(2,3)8-7-11(12)14-4/h11-12,14H,5-10H2,1-4H3
InChIKeyCDGIPMLWMFZWBF-UHFFFAOYSA-N
XLogP2.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfinyl-N,4,4-trimethylcyclohexan-1-amine?
The IUPAC name of 2-butylsulfinyl-N,4,4-trimethylcyclohexan-1-amine (CID 64655762) is 2-butylsulfinyl-N,4,4-trimethylcyclohexan-1-amine.
What is the SMILES notation for 2-butylsulfinyl-N,4,4-trimethylcyclohexan-1-amine?
The canonical SMILES for 2-butylsulfinyl-N,4,4-trimethylcyclohexan-1-amine is CCCCS(=O)C1CC(C)(C)CCC1NC.
What is the InChIKey of 2-butylsulfinyl-N,4,4-trimethylcyclohexan-1-amine?
The InChIKey is CDGIPMLWMFZWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-5-6-9-16(15)12-10-13(2,3)8-7-11(12)14-4/h11-12,14H,5-10H2,1-4H3.
What are the key properties of 2-butylsulfinyl-N,4,4-trimethylcyclohexan-1-amine?
2-butylsulfinyl-N,4,4-trimethylcyclohexan-1-amine has a molecular weight of 245.43 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfinyl-N,4,4-trimethylcyclohexan-1-amine is sourced from PubChem (CID 64655762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).