(S)-N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide

C12H20F2N2OS — CID 170340275

IUPAC(S)-N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)NC(C#N)C1CCCC(F)(F)C1
InChIInChI=1S/C12H20F2N2OS/c1-11(2,3)18(17)16-10(8-15)9-5-4-6-12(13,14)7-9/h9-10,16H,4-7H2,1-3H3/t9?,10?,18-/m0/s1
InChIKeyLBRRZBYRBKWYRM-AKIDTMKLSA-N
MW278.37 g/mol
LogP2.76
Rot. Bonds3

About (S)-N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide

(S)-N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 170340275) has the molecular formula C12H20F2N2OS and a molecular weight of 278.37 g/mol. Its IUPAC name is (S)-N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide
PubChem CID170340275
Molecular FormulaC12H20F2N2OS
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name(S)-N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)NC(C#N)C1CCCC(F)(F)C1
InChIInChI=1S/C12H20F2N2OS/c1-11(2,3)18(17)16-10(8-15)9-5-4-6-12(13,14)7-9/h9-10,16H,4-7H2,1-3H3/t9?,10?,18-/m0/s1
InChIKeyLBRRZBYRBKWYRM-AKIDTMKLSA-N
XLogP2.76
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 11369654
N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 134920322
N-[1-(2,2-difluorocyclohexyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 117761743
N-[(2S)-1-(4,4-difluorocyclohexyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 117762255
(R)-N-[(2S)-1-(4,4-difluorocyclohexyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 117762256
N-[1-(4,4-difluorocyclohexyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 117762257
(S)-N-[cyano-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-methylpropane-2-sulfinamide
CID 157031523
N-[[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide
CID 163294653
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
(R)-N-[(1S)-1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 164536469
N-[(S)-cyano-[4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide
CID 166454667

Frequently Asked Questions

What is the IUPAC name of (S)-N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide (CID 170340275) is (S)-N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)NC(C#N)C1CCCC(F)(F)C1.
What is the InChIKey of (S)-N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is LBRRZBYRBKWYRM-AKIDTMKLSA-N. The full InChI is InChI=1S/C12H20F2N2OS/c1-11(2,3)18(17)16-10(8-15)9-5-4-6-12(13,14)7-9/h9-10,16H,4-7H2,1-3H3/t9?,10?,18-/m0/s1.
What are the key properties of (S)-N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide?
(S)-N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 278.37 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 170340275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).