N-[(1S)-1-cyano-5,5,5-trifluoro-4,4-dimethylpentyl]-2-methylpropane-2-sulfinamide

C12H21F3N2OS — CID 178160482

IUPACN-[(1S)-1-cyano-5,5,5-trifluoro-4,4-dimethylpentyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@H](C#N)CCC(C)(C)C(F)(F)F
InChIInChI=1S/C12H21F3N2OS/c1-10(2,3)19(18)17-9(8-16)6-7-11(4,5)12(13,14)15/h9,17H,6-7H2,1-5H3/t9-,19?/m0/s1
InChIKeyHXUQYCYWLLNPCB-DUOAPZILSA-N
MW298.37 g/mol
LogP3.30
Rot. Bonds5

About N-[(1S)-1-cyano-5,5,5-trifluoro-4,4-dimethylpentyl]-2-methylpropane-2-sulfinamide

N-[(1S)-1-cyano-5,5,5-trifluoro-4,4-dimethylpentyl]-2-methylpropane-2-sulfinamide (PubChem CID 178160482) has the molecular formula C12H21F3N2OS and a molecular weight of 298.37 g/mol. Its IUPAC name is N-[(1S)-1-cyano-5,5,5-trifluoro-4,4-dimethylpentyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-5,5,5-trifluoro-4,4-dimethylpentyl]-2-methylpropane-2-sulfinamide
PubChem CID178160482
Molecular FormulaC12H21F3N2OS
Molecular Weight298.37 g/mol
Exact Mass298.13
IUPAC NameN-[(1S)-1-cyano-5,5,5-trifluoro-4,4-dimethylpentyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@H](C#N)CCC(C)(C)C(F)(F)F
InChIInChI=1S/C12H21F3N2OS/c1-10(2,3)19(18)17-9(8-16)6-7-11(4,5)12(13,14)15/h9,17H,6-7H2,1-5H3/t9-,19?/m0/s1
InChIKeyHXUQYCYWLLNPCB-DUOAPZILSA-N
XLogP3.30
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(1S)-1-cyano-5,5,5-trifluoro-4,4-dimethylpentyl]-2-methylpropane-2-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-N-[(1S)-1-cyano-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide
CID 157031595
N-[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide
CID 163294920
(R)-N-[(S)-cyano-(4,4-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide
CID 163816813
N-[(2S)-4-cyano-1,1,1-trifluorobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 164536475
(S)-N-((S)-Cyano(4,4-difluorocyclohexyl)methyl)-2-methylpropane-2-sulfinamide
CID 166822416
N-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide
CID 167064890
N-[(1S)-1-cyano-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide
CID 167245879
(S)-N-[cyano-(3,3-difluorocyclopentyl)methyl]-2-methylpropane-2-sulfinamide
CID 168174308
N-[cyano-(3,3-difluorocyclopentyl)methyl]-2-methylpropane-2-sulfinamide
CID 168729801
(S)-N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide
CID 170340275
N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide
CID 170409232
N-[(S)-cyano-(4,4-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide
CID 173979423

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-5,5,5-trifluoro-4,4-dimethylpentyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1-cyano-5,5,5-trifluoro-4,4-dimethylpentyl]-2-methylpropane-2-sulfinamide (CID 178160482) is N-[(1S)-1-cyano-5,5,5-trifluoro-4,4-dimethylpentyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-1-cyano-5,5,5-trifluoro-4,4-dimethylpentyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1-cyano-5,5,5-trifluoro-4,4-dimethylpentyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@H](C#N)CCC(C)(C)C(F)(F)F.
What is the InChIKey of N-[(1S)-1-cyano-5,5,5-trifluoro-4,4-dimethylpentyl]-2-methylpropane-2-sulfinamide?
The InChIKey is HXUQYCYWLLNPCB-DUOAPZILSA-N. The full InChI is InChI=1S/C12H21F3N2OS/c1-10(2,3)19(18)17-9(8-16)6-7-11(4,5)12(13,14)15/h9,17H,6-7H2,1-5H3/t9-,19?/m0/s1.
What are the key properties of N-[(1S)-1-cyano-5,5,5-trifluoro-4,4-dimethylpentyl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1-cyano-5,5,5-trifluoro-4,4-dimethylpentyl]-2-methylpropane-2-sulfinamide has a molecular weight of 298.37 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-5,5,5-trifluoro-4,4-dimethylpentyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 178160482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).