1-[(2R)-4,4-difluoro-2-methylsulfanylpyrrolidin-1-yl]-2-methylpropan-1-one

C9H15F2NOS — CID 130442917

IUPAC1-[(2R)-4,4-difluoro-2-methylsulfanylpyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC(C[C@H]1SC)(F)F
InChIInChI=1S/C9H15F2NOS/c1-6(2)8(13)12-5-9(10,11)4-7(12)14-3/h6-7H,4-5H2,1-3H3/t7-/m1/s1
InChIKeyCCWMDRXFQOSGQF-SSDOTTSWSA-N
MW223.29 g/mol
LogP2.40
Rot. Bonds2

About 1-[(2R)-4,4-difluoro-2-methylsulfanylpyrrolidin-1-yl]-2-methylpropan-1-one

1-[(2R)-4,4-difluoro-2-methylsulfanylpyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 130442917) has the molecular formula C9H15F2NOS and a molecular weight of 223.29 g/mol. Its IUPAC name is 1-[(2R)-4,4-difluoro-2-methylsulfanylpyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2R)-4,4-difluoro-2-methylsulfanylpyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID130442917
Molecular FormulaC9H15F2NOS
Molecular Weight223.29 g/mol
Exact Mass223.08
IUPAC Name1-[(2R)-4,4-difluoro-2-methylsulfanylpyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC(C[C@H]1SC)(F)F
InChIInChI=1S/C9H15F2NOS/c1-6(2)8(13)12-5-9(10,11)4-7(12)14-3/h6-7H,4-5H2,1-3H3/t7-/m1/s1
InChIKeyCCWMDRXFQOSGQF-SSDOTTSWSA-N
XLogP2.40
TPSA45.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity233

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Methylsulfanyl)-1-(pyrrolidin-1-yl)propan-1-one
CID 60635073
3-Methylsulfanyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 123884152
2-Fluoro-2-methyl-1-(1,3-thiazolidin-3-yl)propan-1-one
CID 126994641
3,3-Bis(fluoromethyl)-1,4-dimethyl-5-methylsulfanylpyrrolidin-2-one
CID 156547561
2-Ethyl-2-methyl-3-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
CID 156846132
2,2,2-trifluoro-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone
CID 102009177
3,3,3-Trifluoro-1-(2-methylthiazolidin-3-yl)propan-1-one
CID 122331794
3,3,3-Trifluoro-1-(thiazolidin-3-yl)propan-1-one
CID 122332143
(3R)-N-methyl-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
CID 124292265
(3S)-N-methyl-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
CID 124292266
N-methyl-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
CID 126773822
(2,2-Difluorocyclopropyl)-(3-methylsulfanylpyrrolidin-1-yl)methanone
CID 126790349

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4,4-difluoro-2-methylsulfanylpyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(2R)-4,4-difluoro-2-methylsulfanylpyrrolidin-1-yl]-2-methylpropan-1-one (CID 130442917) is 1-[(2R)-4,4-difluoro-2-methylsulfanylpyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2R)-4,4-difluoro-2-methylsulfanylpyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(2R)-4,4-difluoro-2-methylsulfanylpyrrolidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CC(C[C@H]1SC)(F)F.
What is the InChIKey of 1-[(2R)-4,4-difluoro-2-methylsulfanylpyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is CCWMDRXFQOSGQF-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H15F2NOS/c1-6(2)8(13)12-5-9(10,11)4-7(12)14-3/h6-7H,4-5H2,1-3H3/t7-/m1/s1.
What are the key properties of 1-[(2R)-4,4-difluoro-2-methylsulfanylpyrrolidin-1-yl]-2-methylpropan-1-one?
1-[(2R)-4,4-difluoro-2-methylsulfanylpyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 223.29 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4,4-difluoro-2-methylsulfanylpyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 130442917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).