(S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide

C10H11F9N2OS — CID 53343221

IUPAC(S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide
SMILESCC(C)(C)[C@@H](C#N)N[S@@](=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H11F9N2OS/c1-6(2,3)5(4-20)21-23(22)10(18,19)8(13,14)7(11,12)9(15,16)17/h5,21H,1-3H3/t5-,23+/m1/s1
InChIKeyXSVAEBXDYGBKOT-ICXYMRKJSA-N
MW378.26 g/mol
LogP3.60
Rot. Bonds5

About (S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide

(S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide (PubChem CID 53343221) has the molecular formula C10H11F9N2OS and a molecular weight of 378.26 g/mol. Its IUPAC name is (S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide
PubChem CID53343221
Molecular FormulaC10H11F9N2OS
Molecular Weight378.26 g/mol
Exact Mass378.04
IUPAC Name(S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide
SMILESCC(C)(C)[C@@H](C#N)N[S@@](=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H11F9N2OS/c1-6(2,3)5(4-20)21-23(22)10(18,19)8(13,14)7(11,12)9(15,16)17/h5,21H,1-3H3/t5-,23+/m1/s1
InChIKeyXSVAEBXDYGBKOT-ICXYMRKJSA-N
XLogP3.60
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(S)-2-chloro-N-[(1R)-1-cyano-2,2-dimethylpropyl]-1,1,2,2-tetrafluoroethanesulfinamide
CID 53342834
(S)-N-[(1S)-1-cyano-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide
CID 157031595
N-[(1S)-1-cyano-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide
CID 167245879
tert-butyl-[[(1S)-1-cyano-2,4,4-trifluoro-3,3-dimethylbutyl]amino]-oxidosulfanium
CID 175397420
(S)-N-[(1R)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,2-pentafluoroethanesulfinamide
CID 53342835
(S)-N-[(1R)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide
CID 53343022
(S)-N-[(1R)-1-cyano-2,2-dimethylpropyl]-1,1,1-trifluoromethanesulfinamide
CID 53343023
(S)-2-chloro-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2-tetrafluoroethanesulfinamide
CID 53343029
(S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,2-pentafluoroethanesulfinamide
CID 53343220
(S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,1-trifluoromethanesulfinamide
CID 53343222
2-chloro-N-[(1R)-1-cyano-2,2-dimethylpropyl]-1,1,2,2-tetrafluoroethanesulfinamide
CID 101804063
(S)-N-[(1R)-1-cyano-2,2-dimethylpropyl]-2-methylpropane-2-sulfinamide
CID 53343030

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide?
The IUPAC name of (S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide (CID 53343221) is (S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide.
What is the SMILES notation for (S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide?
The canonical SMILES for (S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide is CC(C)(C)[C@@H](C#N)N[S@@](=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide?
The InChIKey is XSVAEBXDYGBKOT-ICXYMRKJSA-N. The full InChI is InChI=1S/C10H11F9N2OS/c1-6(2,3)5(4-20)21-23(22)10(18,19)8(13,14)7(11,12)9(15,16)17/h5,21H,1-3H3/t5-,23+/m1/s1.
What are the key properties of (S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide?
(S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide has a molecular weight of 378.26 g/mol, XLogP of 3.60, 5 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-2,2-dimethylpropyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide is sourced from PubChem (CID 53343221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).