(S)-2-chloro-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2-tetrafluoroethanesulfinamide

C8H11ClF4N2OS — CID 53343029

IUPAC(S)-2-chloro-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2-tetrafluoroethanesulfinamide
SMILESCC(C)(C)[C@@H](C#N)N[S@@](=O)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C8H11ClF4N2OS/c1-6(2,3)5(4-14)15-17(16)8(12,13)7(9,10)11/h5,15H,1-3H3/t5-,17+/m1/s1
InChIKeyXTPGFBRFDFDIOJ-NEXAQPNMSA-N
MW294.70 g/mol
LogP2.60
Rot. Bonds4

About (S)-2-chloro-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2-tetrafluoroethanesulfinamide

(S)-2-chloro-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2-tetrafluoroethanesulfinamide (PubChem CID 53343029) has the molecular formula C8H11ClF4N2OS and a molecular weight of 294.70 g/mol. Its IUPAC name is (S)-2-chloro-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2-tetrafluoroethanesulfinamide.

Molecular Properties

Compound Name(S)-2-chloro-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2-tetrafluoroethanesulfinamide
PubChem CID53343029
Molecular FormulaC8H11ClF4N2OS
Molecular Weight294.70 g/mol
Exact Mass294.02
IUPAC Name(S)-2-chloro-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2-tetrafluoroethanesulfinamide
SMILESCC(C)(C)[C@@H](C#N)N[S@@](=O)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C8H11ClF4N2OS/c1-6(2,3)5(4-14)15-17(16)8(12,13)7(9,10)11/h5,15H,1-3H3/t5-,17+/m1/s1
InChIKeyXTPGFBRFDFDIOJ-NEXAQPNMSA-N
XLogP2.60
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-2-chloro-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2-tetrafluoroethanesulfinamide?
The IUPAC name of (S)-2-chloro-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2-tetrafluoroethanesulfinamide (CID 53343029) is (S)-2-chloro-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2-tetrafluoroethanesulfinamide.
What is the SMILES notation for (S)-2-chloro-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2-tetrafluoroethanesulfinamide?
The canonical SMILES for (S)-2-chloro-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2-tetrafluoroethanesulfinamide is CC(C)(C)[C@@H](C#N)N[S@@](=O)C(F)(F)C(F)(F)Cl.
What is the InChIKey of (S)-2-chloro-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2-tetrafluoroethanesulfinamide?
The InChIKey is XTPGFBRFDFDIOJ-NEXAQPNMSA-N. The full InChI is InChI=1S/C8H11ClF4N2OS/c1-6(2,3)5(4-14)15-17(16)8(12,13)7(9,10)11/h5,15H,1-3H3/t5-,17+/m1/s1.
What are the key properties of (S)-2-chloro-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2-tetrafluoroethanesulfinamide?
(S)-2-chloro-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2-tetrafluoroethanesulfinamide has a molecular weight of 294.70 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-chloro-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2-tetrafluoroethanesulfinamide is sourced from PubChem (CID 53343029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).