4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid

C11H18N2O5S2 — CID 82903997

IUPAC4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCC1(NC(=O)N2CCSCC2C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C11H18N2O5S2/c1-11(2-5-20(17,18)7-11)12-10(16)13-3-4-19-6-8(13)9(14)15/h8H,2-7H2,1H3,(H,12,16)(H,14,15)
InChIKeyINPWEKSZXGOBCZ-UHFFFAOYSA-N
MW322.41 g/mol
LogP-0.22
Rot. Bonds2

About 4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid

4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82903997) has the molecular formula C11H18N2O5S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID82903997
Molecular FormulaC11H18N2O5S2
Molecular Weight322.41 g/mol
Exact Mass322.07
IUPAC Name4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCC1(NC(=O)N2CCSCC2C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C11H18N2O5S2/c1-11(2-5-20(17,18)7-11)12-10(16)13-3-4-19-6-8(13)9(14)15/h8H,2-7H2,1H3,(H,12,16)(H,14,15)
InChIKeyINPWEKSZXGOBCZ-UHFFFAOYSA-N
XLogP-0.22
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1-methylcyclopentyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82906238
4-[(1,1-dioxothian-4-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904143
4-[(2,2-dimethylcyclopropyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82905297
4-[(2-methylthiolan-2-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82906360
2-methyl-1-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]piperidine-2-carboxylic acid
CID 104598138
4-(1-aminocyclobutanecarbonyl)thiomorpholine-3-carboxylic acid
CID 82904599
(2R)-1-[(1-methylcyclohexyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922600
4-(2-methylthiolane-2-carbonyl)thiomorpholine-3-carboxylic acid
CID 82901567
4-[(2,5-dichloro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 104727745
4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82904716
4-(but-3-yn-2-ylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 114418393
4-[(4,4-dimethylcyclohexyl)-methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82905731

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid (CID 82903997) is 4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid is CC1(NC(=O)N2CCSCC2C(=O)O)CCS(=O)(=O)C1.
What is the InChIKey of 4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is INPWEKSZXGOBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5S2/c1-11(2-5-20(17,18)7-11)12-10(16)13-3-4-19-6-8(13)9(14)15/h8H,2-7H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid?
4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 322.41 g/mol, XLogP of -0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82903997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).