4-[methyl(thiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid

C11H18N2O3S2 — CID 82904711

IUPAC4-[methyl(thiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCN(C(=O)N1CCSCC1C(=O)O)C1CCSC1
InChIInChI=1S/C11H18N2O3S2/c1-12(8-2-4-17-6-8)11(16)13-3-5-18-7-9(13)10(14)15/h8-9H,2-7H2,1H3,(H,14,15)
InChIKeyJAZAKZVYKBUOBB-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.05
Rot. Bonds2

About 4-[methyl(thiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid

4-[methyl(thiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82904711) has the molecular formula C11H18N2O3S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-[methyl(thiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[methyl(thiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID82904711
Molecular FormulaC11H18N2O3S2
Molecular Weight290.41 g/mol
Exact Mass290.08
IUPAC Name4-[methyl(thiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCN(C(=O)N1CCSCC1C(=O)O)C1CCSC1
InChIInChI=1S/C11H18N2O3S2/c1-12(8-2-4-17-6-8)11(16)13-3-5-18-7-9(13)10(14)15/h8-9H,2-7H2,1H3,(H,14,15)
InChIKeyJAZAKZVYKBUOBB-UHFFFAOYSA-N
XLogP1.05
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[methyl(thiolan-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61199868
4-[(4,4-dimethylcyclohexyl)-methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82905731
(4R)-3-[cyclobutyl(methyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 104873601
4-[2,2-dimethylpropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904813
4-[ethyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904060
4-[3-methoxypropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906432
4-[methyl(2-propan-2-yloxyethyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906661
4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 114237830
5-[methyl(thiolan-3-yl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 79342644
4-methyl-1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid
CID 63123798
2-[1-[methyl(thiolan-3-yl)carbamoyl]piperidin-4-yl]acetic acid
CID 79608336
N,3-dimethyl-N-(thiolan-3-yl)piperidine-1-carboxamide
CID 116654225

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(thiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[methyl(thiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid (CID 82904711) is 4-[methyl(thiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[methyl(thiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[methyl(thiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid is CN(C(=O)N1CCSCC1C(=O)O)C1CCSC1.
What is the InChIKey of 4-[methyl(thiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is JAZAKZVYKBUOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S2/c1-12(8-2-4-17-6-8)11(16)13-3-5-18-7-9(13)10(14)15/h8-9H,2-7H2,1H3,(H,14,15).
What are the key properties of 4-[methyl(thiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid?
4-[methyl(thiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 290.41 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(thiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82904711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).