1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone

C7H13NO3S3 — CID 66382518

IUPAC1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone
SMILESCS(=O)(=O)C1CSCCN1C(=O)CS
InChIInChI=1S/C7H13NO3S3/c1-14(10,11)7-5-13-3-2-8(7)6(9)4-12/h7,12H,2-5H2,1H3
InChIKeyHJJIPRORKNEFFB-UHFFFAOYSA-N
MW255.39 g/mol
LogP-0.14
Rot. Bonds2

About 1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone

1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone (PubChem CID 66382518) has the molecular formula C7H13NO3S3 and a molecular weight of 255.39 g/mol. Its IUPAC name is 1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone.

Molecular Properties

Compound Name1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone
PubChem CID66382518
Molecular FormulaC7H13NO3S3
Molecular Weight255.39 g/mol
Exact Mass255.01
IUPAC Name1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone
SMILESCS(=O)(=O)C1CSCCN1C(=O)CS
InChIInChI=1S/C7H13NO3S3/c1-14(10,11)7-5-13-3-2-8(7)6(9)4-12/h7,12H,2-5H2,1H3
InChIKeyHJJIPRORKNEFFB-UHFFFAOYSA-N
XLogP-0.14
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid
CID 66384140
3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one
CID 66384162
3-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide
CID 66384218
4-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66383779
2-[2-(3-methylsulfonylthiomorpholin-4-yl)-2-oxoethoxy]acetic acid
CID 66384334
1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one
CID 107031839
2-(2-aminoethoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
CID 79478289
N-methyl-3-methylsulfonylthiomorpholine-4-carboxamide
CID 116656564
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 1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone?
The IUPAC name of 1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone (CID 66382518) is 1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone.
What is the SMILES notation for 1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone?
The canonical SMILES for 1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone is CS(=O)(=O)C1CSCCN1C(=O)CS.
What is the InChIKey of 1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone?
The InChIKey is HJJIPRORKNEFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S3/c1-14(10,11)7-5-13-3-2-8(7)6(9)4-12/h7,12H,2-5H2,1H3.
What are the key properties of 1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone?
1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone has a molecular weight of 255.39 g/mol, XLogP of -0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone is sourced from PubChem (CID 66382518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).