1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one

C16H18F3NO3S — CID 19905331

IUPAC1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
SMILESCC1(C)Oc2ccc(SC(F)(F)F)cc2C(N2CCCC2=O)C1O
InChIInChI=1S/C16H18F3NO3S/c1-15(2)14(22)13(20-7-3-4-12(20)21)10-8-9(24-16(17,18)19)5-6-11(10)23-15/h5-6,8,13-14,22H,3-4,7H2,1-2H3
InChIKeyFIGWYJHYCJXYPO-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.49
Rot. Bonds2

About 1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one

1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one (PubChem CID 19905331) has the molecular formula C16H18F3NO3S and a molecular weight of 361.39 g/mol. Its IUPAC name is 1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
PubChem CID19905331
Molecular FormulaC16H18F3NO3S
Molecular Weight361.39 g/mol
Exact Mass361.10
IUPAC Name1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
SMILESCC1(C)Oc2ccc(SC(F)(F)F)cc2C(N2CCCC2=O)C1O
InChIInChI=1S/C16H18F3NO3S/c1-15(2)14(22)13(20-7-3-4-12(20)21)10-8-9(24-16(17,18)19)5-6-11(10)23-15/h5-6,8,13-14,22H,3-4,7H2,1-2H3
InChIKeyFIGWYJHYCJXYPO-UHFFFAOYSA-N
XLogP3.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]piperidin-2-one
CID 59981717
1-[(3S,4R)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 13151184
1-[3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 67783510
1-[(3R,4S)-6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 54512297
1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 18645896
1-[6-(difluoromethylsulfinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 19905353
1-[3-hydroxy-2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 18956388
N-[[(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-6-yl]methyl]acetamide
CID 67876043
1-[(3R,4S)-6-(2-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 18644411
1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 67820275
1-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-c]pyridin-4-yl]pyrrolidin-2-one
CID 54568412
1-[(3R,4S)-6-(2-chlorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 18656734

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one (CID 19905331) is 1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one is CC1(C)Oc2ccc(SC(F)(F)F)cc2C(N2CCCC2=O)C1O.
What is the InChIKey of 1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The InChIKey is FIGWYJHYCJXYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3S/c1-15(2)14(22)13(20-7-3-4-12(20)21)10-8-9(24-16(17,18)19)5-6-11(10)23-15/h5-6,8,13-14,22H,3-4,7H2,1-2H3.
What are the key properties of 1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one has a molecular weight of 361.39 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 19905331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).