N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

C12H13F3N2O3S2 — CID 41036765

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESO=C(CSc1ccc(C(F)(F)F)cn1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H13F3N2O3S2/c13-12(14,15)8-1-2-11(16-5-8)21-6-10(18)17-9-3-4-22(19,20)7-9/h1-2,5,9H,3-4,6-7H2,(H,17,18)/t9-/m0/s1
InChIKeyJAYHNUJRXOZTDC-VIFPVBQESA-N
MW354.38 g/mol
LogP1.50
Rot. Bonds4

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 41036765) has the molecular formula C12H13F3N2O3S2 and a molecular weight of 354.38 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID41036765
Molecular FormulaC12H13F3N2O3S2
Molecular Weight354.38 g/mol
Exact Mass354.03
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESO=C(CSc1ccc(C(F)(F)F)cn1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H13F3N2O3S2/c13-12(14,15)8-1-2-11(16-5-8)21-6-10(18)17-9-3-4-22(19,20)7-9/h1-2,5,9H,3-4,6-7H2,(H,17,18)/t9-/m0/s1
InChIKeyJAYHNUJRXOZTDC-VIFPVBQESA-N
XLogP1.50
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-hydroxycyclohexyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 78794481
N-(4-ethylcyclohexyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 112817234
N-(1,1-dioxothiolan-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 42913954
N-[(3R)-1,1-dioxothiolan-3-yl]-2-quinolin-2-ylsulfanylacetamide
CID 40551032
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
CID 17475086
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 9109786
2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 78544557
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 6599741
N-(2-methylbutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 47111305
3-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]propanoic acid
CID 119140122
2-[N-acetyl-4-(trifluoromethyl)anilino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 113175285
N-(1,1-dioxothiolan-3-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4272282

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (CID 41036765) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is O=C(CSc1ccc(C(F)(F)F)cn1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is JAYHNUJRXOZTDC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13F3N2O3S2/c13-12(14,15)8-1-2-11(16-5-8)21-6-10(18)17-9-3-4-22(19,20)7-9/h1-2,5,9H,3-4,6-7H2,(H,17,18)/t9-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 354.38 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 41036765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).