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

C11H18N2O5S2 — CID 82904143

IUPAC4-[(1,1-dioxothian-4-yl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H18N2O5S2/c14-10(15)9-7-19-4-3-13(9)11(16)12-8-1-5-20(17,18)6-2-8/h8-9H,1-7H2,(H,12,16)(H,14,15)
InChIKeyYMBDCMBKINGLSC-UHFFFAOYSA-N
MW322.41 g/mol
LogP-0.22
Rot. Bonds2

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

4-[(1,1-dioxothian-4-yl)carbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82904143) has the molecular formula C11H18N2O5S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-[(1,1-dioxothian-4-yl)carbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothian-4-yl)carbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID82904143
Molecular FormulaC11H18N2O5S2
Molecular Weight322.41 g/mol
Exact Mass322.07
IUPAC Name4-[(1,1-dioxothian-4-yl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H18N2O5S2/c14-10(15)9-7-19-4-3-13(9)11(16)12-8-1-5-20(17,18)6-2-8/h8-9H,1-7H2,(H,12,16)(H,14,15)
InChIKeyYMBDCMBKINGLSC-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

(2S)-1-[(1,1-dioxothian-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61201651
1-[(1,1-dioxothian-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61201455
(4R)-3-(cyclopropylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61187556
(2R)-1-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78923190
4-[(2,2-dimethylcyclopropyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82905297
4-[(2-methylcyclohexyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82905186
4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82906389
4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82903997
3-(cyclopentylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61188658
4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82904716
4-[(2-propylcyclopropyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 114111525
3-[(1,1-dioxothian-4-yl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63780556

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothian-4-yl)carbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(1,1-dioxothian-4-yl)carbamoyl]thiomorpholine-3-carboxylic acid (CID 82904143) is 4-[(1,1-dioxothian-4-yl)carbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(1,1-dioxothian-4-yl)carbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(1,1-dioxothian-4-yl)carbamoyl]thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)NC1CCS(=O)(=O)CC1.
What is the InChIKey of 4-[(1,1-dioxothian-4-yl)carbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is YMBDCMBKINGLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5S2/c14-10(15)9-7-19-4-3-13(9)11(16)12-8-1-5-20(17,18)6-2-8/h8-9H,1-7H2,(H,12,16)(H,14,15).
What are the key properties of 4-[(1,1-dioxothian-4-yl)carbamoyl]thiomorpholine-3-carboxylic acid?
4-[(1,1-dioxothian-4-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-[(1,1-dioxothian-4-yl)carbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82904143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).