3-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide

C8H14N2O3S3 — CID 66384218

IUPAC3-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide
SMILESCS(=O)(=O)C1CSCCN1C(=O)CC(N)=S
InChIInChI=1S/C8H14N2O3S3/c1-16(12,13)8-5-15-3-2-10(8)7(11)4-6(9)14/h8H,2-5H2,1H3,(H2,9,14)
InChIKeyMBIUBOZURFZLMW-UHFFFAOYSA-N
MW282.41 g/mol
LogP-0.39
Rot. Bonds3

About 3-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide

3-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide (PubChem CID 66384218) has the molecular formula C8H14N2O3S3 and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide.

Molecular Properties

Compound Name3-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide
PubChem CID66384218
Molecular FormulaC8H14N2O3S3
Molecular Weight282.41 g/mol
Exact Mass282.02
IUPAC Name3-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide
SMILESCS(=O)(=O)C1CSCCN1C(=O)CC(N)=S
InChIInChI=1S/C8H14N2O3S3/c1-16(12,13)8-5-15-3-2-10(8)7(11)4-6(9)14/h8H,2-5H2,1H3,(H2,9,14)
InChIKeyMBIUBOZURFZLMW-UHFFFAOYSA-N
XLogP-0.39
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone
CID 66382518
4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid
CID 66384140
3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one
CID 66384162
2-methyl-2-(3-methylsulfonylthiomorpholine-4-carbonyl)butanethioamide
CID 114292395
4-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66383779
N-methyl-3-methylsulfonylthiomorpholine-4-carboxamide
CID 116656564
2-(2-aminoethoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
CID 79478289
2-[2-(3-methylsulfonylthiomorpholin-4-yl)-2-oxoethoxy]acetic acid
CID 66384334
5-amino-4-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)pentan-1-one
CID 82688884
2-[1-(aminomethyl)cyclobutyl]-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
CID 81168313
(3S)-3-(aminomethyl)-5-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)hexan-1-one
CID 66384023
2-[1-(aminomethyl)cyclohexyl]-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
CID 104678381

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide?
The IUPAC name of 3-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide (CID 66384218) is 3-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide.
What is the SMILES notation for 3-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide?
The canonical SMILES for 3-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide is CS(=O)(=O)C1CSCCN1C(=O)CC(N)=S.
What is the InChIKey of 3-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide?
The InChIKey is MBIUBOZURFZLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S3/c1-16(12,13)8-5-15-3-2-10(8)7(11)4-6(9)14/h8H,2-5H2,1H3,(H2,9,14).
What are the key properties of 3-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide?
3-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide has a molecular weight of 282.41 g/mol, XLogP of -0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide is sourced from PubChem (CID 66384218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).