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

C11H21NO5S — CID 80520702

IUPAC2-[4-(3-hydroxy-3-methylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCC(C)(O)CCN1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C11H21NO5S/c1-11(2,15)3-4-12-5-6-18(16,17)8-9(12)7-10(13)14/h9,15H,3-8H2,1-2H3,(H,13,14)
InChIKeyRIAIAIRPSDKHLC-UHFFFAOYSA-N
MW279.36 g/mol
LogP-0.28
Rot. Bonds5

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

2-[4-(3-hydroxy-3-methylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80520702) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[4-(3-hydroxy-3-methylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-hydroxy-3-methylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80520702
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name2-[4-(3-hydroxy-3-methylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCC(C)(O)CCN1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C11H21NO5S/c1-11(2,15)3-4-12-5-6-18(16,17)8-9(12)7-10(13)14/h9,15H,3-8H2,1-2H3,(H,13,14)
InChIKeyRIAIAIRPSDKHLC-UHFFFAOYSA-N
XLogP-0.28
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[3-(dimethylamino)-3-oxopropyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519388
2-[4-(6-hydroxyhexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 107704635
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-[2-(diethylamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519368
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-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid
CID 80518672
2-[4-[(2S)-2-aminopropanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518932

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydroxy-3-methylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(3-hydroxy-3-methylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80520702) is 2-[4-(3-hydroxy-3-methylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-hydroxy-3-methylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3-hydroxy-3-methylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is CC(C)(O)CCN1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-[4-(3-hydroxy-3-methylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is RIAIAIRPSDKHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-11(2,15)3-4-12-5-6-18(16,17)8-9(12)7-10(13)14/h9,15H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 2-[4-(3-hydroxy-3-methylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(3-hydroxy-3-methylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 279.36 g/mol, XLogP of -0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-hydroxy-3-methylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80520702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).