2-[4-(2-cyano-3,3,3-trifluoropropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C10H13F3N2O4S — CID 103371583

IUPAC2-[4-(2-cyano-3,3,3-trifluoropropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESN#CC(CN1CCS(=O)(=O)CC1CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O4S/c11-10(12,13)7(4-14)5-15-1-2-20(18,19)6-8(15)3-9(16)17/h7-8H,1-3,5-6H2,(H,16,17)
InChIKeyXXSCBFHGINLVNH-UHFFFAOYSA-N
MW314.29 g/mol
LogP0.26
Rot. Bonds4

About 2-[4-(2-cyano-3,3,3-trifluoropropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-(2-cyano-3,3,3-trifluoropropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 103371583) has the molecular formula C10H13F3N2O4S and a molecular weight of 314.29 g/mol. Its IUPAC name is 2-[4-(2-cyano-3,3,3-trifluoropropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-cyano-3,3,3-trifluoropropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID103371583
Molecular FormulaC10H13F3N2O4S
Molecular Weight314.29 g/mol
Exact Mass314.05
IUPAC Name2-[4-(2-cyano-3,3,3-trifluoropropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESN#CC(CN1CCS(=O)(=O)CC1CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O4S/c11-10(12,13)7(4-14)5-15-1-2-20(18,19)6-8(15)3-9(16)17/h7-8H,1-3,5-6H2,(H,16,17)
InChIKeyXXSCBFHGINLVNH-UHFFFAOYSA-N
XLogP0.26
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(2-cyano-3,3,3-trifluoropropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid with MolForge

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Related Compounds

2-[4-(3-amino-2-methyl-3-oxopropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519466
2-(1,1-dioxo-4-prop-2-ynyl-1,4-thiazinan-3-yl)acetic acid
CID 80519378
2-(4-but-2-ynyl-1,1-dioxo-1,4-thiazinan-3-yl)acetic acid
CID 80519473
2-[4-(3-hydroxy-3-methylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80520702
2-[4-(6-hydroxyhexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 107704635
2-[4-[(2,4-difluorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80516293
2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid
CID 80518672
2-[4-[3-(dimethylamino)-3-oxopropyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519388
2-[1,1-dioxo-4-[2-(2,2,2-trifluoroethylamino)acetyl]-1,4-thiazinan-3-yl]acetic acid
CID 80515100
2-[4-(4-methylsulfanylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 103090493
2-[4-[2-(diethylamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519368
2-[4-(4-methoxybutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 113437010

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyano-3,3,3-trifluoropropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(2-cyano-3,3,3-trifluoropropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 103371583) is 2-[4-(2-cyano-3,3,3-trifluoropropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-cyano-3,3,3-trifluoropropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2-cyano-3,3,3-trifluoropropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is N#CC(CN1CCS(=O)(=O)CC1CC(=O)O)C(F)(F)F.
What is the InChIKey of 2-[4-(2-cyano-3,3,3-trifluoropropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is XXSCBFHGINLVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O4S/c11-10(12,13)7(4-14)5-15-1-2-20(18,19)6-8(15)3-9(16)17/h7-8H,1-3,5-6H2,(H,16,17).
What are the key properties of 2-[4-(2-cyano-3,3,3-trifluoropropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(2-cyano-3,3,3-trifluoropropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 314.29 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyano-3,3,3-trifluoropropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 103371583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).