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(S)-N-[cyano-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-methylpropane-2-sulfinamide

C12H18F2N2OS — CID 157031523

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(S)-N-[cyano-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)NC(C#N)C1C[C@@H]2[C@H](C1)C2(F)F
InChIInChI=1S/C12H18F2N2OS/c1-11(2,3)18(17)16-10(6-15)7-4-8-9(5-7)12(8,13)14/h7-10,16H,4-5H2,1-3H3/t7?,8-,9+,10?,18-/m0/s1
InChIKeyVCQDPLPVPPABAL-ZCFQMEEASA-N
MW276.35 g/mol
LogP2.22
Rot. Bonds3

About (S)-N-[cyano-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-methylpropane-2-sulfinamide

(S)-N-[cyano-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 157031523) has the molecular formula C12H18F2N2OS and a molecular weight of 276.35 g/mol. Its IUPAC name is (S)-N-[cyano-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[cyano-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-methylpropane-2-sulfinamide
PubChem CID157031523
Molecular FormulaC12H18F2N2OS
Molecular Weight276.35 g/mol
Exact Mass276.11
IUPAC Name(S)-N-[cyano-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)NC(C#N)C1C[C@@H]2[C@H](C1)C2(F)F
InChIInChI=1S/C12H18F2N2OS/c1-11(2,3)18(17)16-10(6-15)7-4-8-9(5-7)12(8,13)14/h7-10,16H,4-5H2,1-3H3/t7?,8-,9+,10?,18-/m0/s1
InChIKeyVCQDPLPVPPABAL-ZCFQMEEASA-N
XLogP2.22
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[cyano-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[cyano-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-methylpropane-2-sulfinamide (CID 157031523) is (S)-N-[cyano-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[cyano-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[cyano-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)NC(C#N)C1C[C@@H]2[C@H](C1)C2(F)F.
What is the InChIKey of (S)-N-[cyano-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is VCQDPLPVPPABAL-ZCFQMEEASA-N. The full InChI is InChI=1S/C12H18F2N2OS/c1-11(2,3)18(17)16-10(6-15)7-4-8-9(5-7)12(8,13)14/h7-10,16H,4-5H2,1-3H3/t7?,8-,9+,10?,18-/m0/s1.
What are the key properties of (S)-N-[cyano-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-methylpropane-2-sulfinamide?
(S)-N-[cyano-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 276.35 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[cyano-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 157031523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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