N-[(S)-cyano-[4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide

C13H21F3N2OS — CID 166454667

IUPACN-[(S)-cyano-[4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@H](C#N)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2OS/c1-12(2,3)20(19)18-11(8-17)9-4-6-10(7-5-9)13(14,15)16/h9-11,18H,4-7H2,1-3H3/t9?,10?,11-,20?/m1/s1
InChIKeyDBMWZVRDHMVWGY-FRPPSFHMSA-N
MW310.39 g/mol
LogP3.30
Rot. Bonds3

About N-[(S)-cyano-[4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide

N-[(S)-cyano-[4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 166454667) has the molecular formula C13H21F3N2OS and a molecular weight of 310.39 g/mol. Its IUPAC name is N-[(S)-cyano-[4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(S)-cyano-[4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide
PubChem CID166454667
Molecular FormulaC13H21F3N2OS
Molecular Weight310.39 g/mol
Exact Mass310.13
IUPAC NameN-[(S)-cyano-[4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@H](C#N)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2OS/c1-12(2,3)20(19)18-11(8-17)9-4-6-10(7-5-9)13(14,15)16/h9-11,18H,4-7H2,1-3H3/t9?,10?,11-,20?/m1/s1
InChIKeyDBMWZVRDHMVWGY-FRPPSFHMSA-N
XLogP3.30
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyano-[4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(S)-cyano-[4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide (CID 166454667) is N-[(S)-cyano-[4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(S)-cyano-[4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(S)-cyano-[4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@H](C#N)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of N-[(S)-cyano-[4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is DBMWZVRDHMVWGY-FRPPSFHMSA-N. The full InChI is InChI=1S/C13H21F3N2OS/c1-12(2,3)20(19)18-11(8-17)9-4-6-10(7-5-9)13(14,15)16/h9-11,18H,4-7H2,1-3H3/t9?,10?,11-,20?/m1/s1.
What are the key properties of N-[(S)-cyano-[4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide?
N-[(S)-cyano-[4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 310.39 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyano-[4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 166454667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).