2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid

C9H15NO5S — CID 80518672

IUPAC2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid
SMILESCCC(=O)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C9H15NO5S/c1-2-8(11)10-3-4-16(14,15)6-7(10)5-9(12)13/h7H,2-6H2,1H3,(H,12,13)
InChIKeyYJOMFIHWGXJQJC-UHFFFAOYSA-N
MW249.29 g/mol
LogP-0.50
Rot. Bonds3

About 2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid

2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid (PubChem CID 80518672) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid
PubChem CID80518672
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid
SMILESCCC(=O)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C9H15NO5S/c1-2-8(11)10-3-4-16(14,15)6-7(10)5-9(12)13/h7H,2-6H2,1H3,(H,12,13)
InChIKeyYJOMFIHWGXJQJC-UHFFFAOYSA-N
XLogP-0.50
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-methylsulfanylacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518720
2-[4-[3-(ethylamino)propanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518809
2-[4-[ethyl(methyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518590
2-[1,1-dioxo-4-[2-(prop-2-ynylamino)acetyl]-1,4-thiazinan-3-yl]acetic acid
CID 80519004
2-[4-(2-methylcyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518642
2-[4-(1-aminocyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518843
2-[4-[(2S)-2-aminopropanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518932
2-[1,1-dioxo-4-[2-(2,2,2-trifluoroethylamino)acetyl]-1,4-thiazinan-3-yl]acetic acid
CID 80515100
2-[4-(3-cyclopentylpropanoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519075
2-[4-(1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518635
2-[4-[2-[(2-aminoacetyl)amino]acetyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519003
2-[1,1-dioxo-4-(piperazine-1-carbonyl)-1,4-thiazinan-3-yl]acetic acid
CID 80519480

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid?
The IUPAC name of 2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid (CID 80518672) is 2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid.
What is the SMILES notation for 2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid?
The canonical SMILES for 2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid is CCC(=O)N1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid?
The InChIKey is YJOMFIHWGXJQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-2-8(11)10-3-4-16(14,15)6-7(10)5-9(12)13/h7H,2-6H2,1H3,(H,12,13).
What are the key properties of 2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid?
2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid has a molecular weight of 249.29 g/mol, XLogP of -0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid is sourced from PubChem (CID 80518672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).