3-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid;hydrochloride

C8H16ClNO4S — CID 131089409

IUPAC3-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid;hydrochloride
SMILESCC1CN(CCC(=O)O)CCS1(=O)=O.Cl
InChIInChI=1S/C8H15NO4S.ClH/c1-7-6-9(3-2-8(10)11)4-5-14(7,12)13;/h7H,2-6H2,1H3,(H,10,11);1H
InChIKeyWFMRNPSRPBJWKQ-UHFFFAOYSA-N
MW257.74 g/mol
LogP0.00
Rot. Bonds3

About 3-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid;hydrochloride

3-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid;hydrochloride (PubChem CID 131089409) has the molecular formula C8H16ClNO4S and a molecular weight of 257.74 g/mol. Its IUPAC name is 3-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid;hydrochloride
PubChem CID131089409
Molecular FormulaC8H16ClNO4S
Molecular Weight257.74 g/mol
Exact Mass257.05
IUPAC Name3-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid;hydrochloride
SMILESCC1CN(CCC(=O)O)CCS1(=O)=O.Cl
InChIInChI=1S/C8H15NO4S.ClH/c1-7-6-9(3-2-8(10)11)4-5-14(7,12)13;/h7H,2-6H2,1H3,(H,10,11);1H
InChIKeyWFMRNPSRPBJWKQ-UHFFFAOYSA-N
XLogP0.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid;hydrochloride?
The IUPAC name of 3-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid;hydrochloride (CID 131089409) is 3-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid;hydrochloride.
What is the SMILES notation for 3-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid;hydrochloride?
The canonical SMILES for 3-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid;hydrochloride is CC1CN(CCC(=O)O)CCS1(=O)=O.Cl.
What is the InChIKey of 3-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid;hydrochloride?
The InChIKey is WFMRNPSRPBJWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S.ClH/c1-7-6-9(3-2-8(10)11)4-5-14(7,12)13;/h7H,2-6H2,1H3,(H,10,11);1H.
What are the key properties of 3-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid;hydrochloride?
3-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid;hydrochloride has a molecular weight of 257.74 g/mol, XLogP of 0.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 131089409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).