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

C9H15NO5S2 — CID 80518720

IUPAC2-[4-(2-methylsulfanylacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCSCC(=O)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C9H15NO5S2/c1-16-5-8(11)10-2-3-17(14,15)6-7(10)4-9(12)13/h7H,2-6H2,1H3,(H,12,13)
InChIKeyAQIDLCSRYLJZPH-UHFFFAOYSA-N
MW281.36 g/mol
LogP-0.55
Rot. Bonds4

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

2-[4-(2-methylsulfanylacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80518720) has the molecular formula C9H15NO5S2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[4-(2-methylsulfanylacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methylsulfanylacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80518720
Molecular FormulaC9H15NO5S2
Molecular Weight281.36 g/mol
Exact Mass281.04
IUPAC Name2-[4-(2-methylsulfanylacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCSCC(=O)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C9H15NO5S2/c1-16-5-8(11)10-2-3-17(14,15)6-7(10)4-9(12)13/h7H,2-6H2,1H3,(H,12,13)
InChIKeyAQIDLCSRYLJZPH-UHFFFAOYSA-N
XLogP-0.55
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid
CID 80518672
2-[4-[3-(ethylamino)propanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518809
2-[1,1-dioxo-4-[2-(prop-2-ynylamino)acetyl]-1,4-thiazinan-3-yl]acetic acid
CID 80519004
2-[4-[ethyl(methyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518590
2-[4-(2-methylcyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518642
2-[4-[(2S)-2-aminopropanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518932
2-[4-(1-aminocyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518843
2-[4-(3-cyclopentylpropanoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519075
2-[1,1-dioxo-4-[2-(2,2,2-trifluoroethylamino)acetyl]-1,4-thiazinan-3-yl]acetic acid
CID 80515100
2-[4-(1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518635
2-[4-(4-methylsulfanylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 103090493
2-[4-[2-[(2-aminoacetyl)amino]acetyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519003

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylsulfanylacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(2-methylsulfanylacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80518720) is 2-[4-(2-methylsulfanylacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-methylsulfanylacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2-methylsulfanylacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is CSCC(=O)N1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-[4-(2-methylsulfanylacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is AQIDLCSRYLJZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S2/c1-16-5-8(11)10-2-3-17(14,15)6-7(10)4-9(12)13/h7H,2-6H2,1H3,(H,12,13).
What are the key properties of 2-[4-(2-methylsulfanylacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(2-methylsulfanylacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 281.36 g/mol, XLogP of -0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylsulfanylacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80518720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).