(2S)-2-(2,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide

C13H15F2NO3S2 — CID 8975081

IUPAC(2S)-2-(2,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
SMILESC[C@H](Sc1ccc(F)cc1F)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H15F2NO3S2/c1-8(20-12-3-2-9(14)6-11(12)15)13(17)16-10-4-5-21(18,19)7-10/h2-3,6,8,10H,4-5,7H2,1H3,(H,16,17)/t8-,10+/m0/s1
InChIKeyYYEVVUZHHSPCMH-WCBMZHEXSA-N
MW335.40 g/mol
LogP1.75
Rot. Bonds4

About (2S)-2-(2,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide

(2S)-2-(2,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide (PubChem CID 8975081) has the molecular formula C13H15F2NO3S2 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2S)-2-(2,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
PubChem CID8975081
Molecular FormulaC13H15F2NO3S2
Molecular Weight335.40 g/mol
Exact Mass335.05
IUPAC Name(2S)-2-(2,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
SMILESC[C@H](Sc1ccc(F)cc1F)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H15F2NO3S2/c1-8(20-12-3-2-9(14)6-11(12)15)13(17)16-10-4-5-21(18,19)7-10/h2-3,6,8,10H,4-5,7H2,1H3,(H,16,17)/t8-,10+/m0/s1
InChIKeyYYEVVUZHHSPCMH-WCBMZHEXSA-N
XLogP1.75
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2,4-difluorophenyl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 8975098
2-(2,5-difluorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 24500088
2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 51073679
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-fluorophenyl)methylsulfanyl]propanamide
CID 41089096
(2R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 26633062
(2R)-N-(cyclopentylcarbamoyl)-2-(2,4-difluorophenyl)sulfanylpropanamide
CID 8975280
(2R)-2-(2-bromo-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 8728717
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylpropanamide
CID 38640155
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954000
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975363
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 8735059
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 8735062

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The IUPAC name of (2S)-2-(2,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide (CID 8975081) is (2S)-2-(2,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide.
What is the SMILES notation for (2S)-2-(2,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The canonical SMILES for (2S)-2-(2,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide is C[C@H](Sc1ccc(F)cc1F)C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-2-(2,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The InChIKey is YYEVVUZHHSPCMH-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H15F2NO3S2/c1-8(20-12-3-2-9(14)6-11(12)15)13(17)16-10-4-5-21(18,19)7-10/h2-3,6,8,10H,4-5,7H2,1H3,(H,16,17)/t8-,10+/m0/s1.
What are the key properties of (2S)-2-(2,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
(2S)-2-(2,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide has a molecular weight of 335.40 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide is sourced from PubChem (CID 8975081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).