(S)-N-[(1S)-1-cyano-5,5-difluoro-4,4-dimethylheptyl]-2-methylpropane-2-sulfinamide;molecular hydrogen

C14H28F2N2OS — CID 178159945

IUPAC(S)-N-[(1S)-1-cyano-5,5-difluoro-4,4-dimethylheptyl]-2-methylpropane-2-sulfinamide;molecular hydrogen
SMILESCCC(F)(F)C(C)(C)CC[C@@H](C#N)N[S@@](=O)C(C)(C)C.[H][H]
InChIInChI=1S/C14H26F2N2OS.H2/c1-7-14(15,16)13(5,6)9-8-11(10-17)18-20(19)12(2,3)4;/h11,18H,7-9H2,1-6H3;1H/t11-,20-;/m0./s1
InChIKeyREFUSBQFVBHZQI-LCWZKFIFSA-N
MW310.45 g/mol
LogP4.03
Rot. Bonds7

About (S)-N-[(1S)-1-cyano-5,5-difluoro-4,4-dimethylheptyl]-2-methylpropane-2-sulfinamide;molecular hydrogen

(S)-N-[(1S)-1-cyano-5,5-difluoro-4,4-dimethylheptyl]-2-methylpropane-2-sulfinamide;molecular hydrogen (PubChem CID 178159945) has the molecular formula C14H28F2N2OS and a molecular weight of 310.45 g/mol. Its IUPAC name is (S)-N-[(1S)-1-cyano-5,5-difluoro-4,4-dimethylheptyl]-2-methylpropane-2-sulfinamide;molecular hydrogen.

Molecular Properties

Compound Name(S)-N-[(1S)-1-cyano-5,5-difluoro-4,4-dimethylheptyl]-2-methylpropane-2-sulfinamide;molecular hydrogen
PubChem CID178159945
Molecular FormulaC14H28F2N2OS
Molecular Weight310.45 g/mol
Exact Mass310.19
IUPAC Name(S)-N-[(1S)-1-cyano-5,5-difluoro-4,4-dimethylheptyl]-2-methylpropane-2-sulfinamide;molecular hydrogen
SMILESCCC(F)(F)C(C)(C)CC[C@@H](C#N)N[S@@](=O)C(C)(C)C.[H][H]
InChIInChI=1S/C14H26F2N2OS.H2/c1-7-14(15,16)13(5,6)9-8-11(10-17)18-20(19)12(2,3)4;/h11,18H,7-9H2,1-6H3;1H/t11-,20-;/m0./s1
InChIKeyREFUSBQFVBHZQI-LCWZKFIFSA-N
XLogP4.03
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (S)-N-[(1S)-1-cyano-5,5-difluoro-4,4-dimethylheptyl]-2-methylpropane-2-sulfinamide;molecular hydrogen with MolForge

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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]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
N-[(S)-cyano-[4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide
CID 166454667
(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

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-1-cyano-5,5-difluoro-4,4-dimethylheptyl]-2-methylpropane-2-sulfinamide;molecular hydrogen?
The IUPAC name of (S)-N-[(1S)-1-cyano-5,5-difluoro-4,4-dimethylheptyl]-2-methylpropane-2-sulfinamide;molecular hydrogen (CID 178159945) is (S)-N-[(1S)-1-cyano-5,5-difluoro-4,4-dimethylheptyl]-2-methylpropane-2-sulfinamide;molecular hydrogen.
What is the SMILES notation for (S)-N-[(1S)-1-cyano-5,5-difluoro-4,4-dimethylheptyl]-2-methylpropane-2-sulfinamide;molecular hydrogen?
The canonical SMILES for (S)-N-[(1S)-1-cyano-5,5-difluoro-4,4-dimethylheptyl]-2-methylpropane-2-sulfinamide;molecular hydrogen is CCC(F)(F)C(C)(C)CC[C@@H](C#N)N[S@@](=O)C(C)(C)C.[H][H].
What is the InChIKey of (S)-N-[(1S)-1-cyano-5,5-difluoro-4,4-dimethylheptyl]-2-methylpropane-2-sulfinamide;molecular hydrogen?
The InChIKey is REFUSBQFVBHZQI-LCWZKFIFSA-N. The full InChI is InChI=1S/C14H26F2N2OS.H2/c1-7-14(15,16)13(5,6)9-8-11(10-17)18-20(19)12(2,3)4;/h11,18H,7-9H2,1-6H3;1H/t11-,20-;/m0./s1.
What are the key properties of (S)-N-[(1S)-1-cyano-5,5-difluoro-4,4-dimethylheptyl]-2-methylpropane-2-sulfinamide;molecular hydrogen?
(S)-N-[(1S)-1-cyano-5,5-difluoro-4,4-dimethylheptyl]-2-methylpropane-2-sulfinamide;molecular hydrogen has a molecular weight of 310.45 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1S)-1-cyano-5,5-difluoro-4,4-dimethylheptyl]-2-methylpropane-2-sulfinamide;molecular hydrogen is sourced from PubChem (CID 178159945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).