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

C11H20N2O5S — CID 80519388

IUPAC2-[4-[3-(dimethylamino)-3-oxopropyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCN(C)C(=O)CCN1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C11H20N2O5S/c1-12(2)10(14)3-4-13-5-6-19(17,18)8-9(13)7-11(15)16/h9H,3-8H2,1-2H3,(H,15,16)
InChIKeyYHJIHHHYSXTWIQ-UHFFFAOYSA-N
MW292.36 g/mol
LogP-0.96
Rot. Bonds5

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

2-[4-[3-(dimethylamino)-3-oxopropyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80519388) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[4-[3-(dimethylamino)-3-oxopropyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(dimethylamino)-3-oxopropyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80519388
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name2-[4-[3-(dimethylamino)-3-oxopropyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCN(C)C(=O)CCN1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C11H20N2O5S/c1-12(2)10(14)3-4-13-5-6-19(17,18)8-9(13)7-11(15)16/h9H,3-8H2,1-2H3,(H,15,16)
InChIKeyYHJIHHHYSXTWIQ-UHFFFAOYSA-N
XLogP-0.96
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(diethylamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519368
2-[4-(4-methylsulfanylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 103090493
2-[4-(4-methoxybutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 113437010
2-[4-(3-methylsulfonylpropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519522
2-(4-but-2-ynyl-1,1-dioxo-1,4-thiazinan-3-yl)acetic acid
CID 80519473
2-(1,1-dioxo-4-prop-2-ynyl-1,4-thiazinan-3-yl)acetic acid
CID 80519378
2-[4-[ethyl(methyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518590
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-(2-pyridin-4-ylethyl)-1,4-thiazinan-3-yl]acetic acid
CID 80519546
2-[4-[4-(dimethylamino)-4-oxobutyl]thiomorpholin-3-yl]acetic acid
CID 66444935

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(dimethylamino)-3-oxopropyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-(dimethylamino)-3-oxopropyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80519388) is 2-[4-[3-(dimethylamino)-3-oxopropyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(dimethylamino)-3-oxopropyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(dimethylamino)-3-oxopropyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is CN(C)C(=O)CCN1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-[4-[3-(dimethylamino)-3-oxopropyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is YHJIHHHYSXTWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-12(2)10(14)3-4-13-5-6-19(17,18)8-9(13)7-11(15)16/h9H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-[3-(dimethylamino)-3-oxopropyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-[3-(dimethylamino)-3-oxopropyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 292.36 g/mol, XLogP of -0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(dimethylamino)-3-oxopropyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80519388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).