2-(4-methylphenyl)sulfanyl-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone

C14H19NO3S3 — CID 125130608

IUPAC2-(4-methylphenyl)sulfanyl-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone
SMILESCc1ccc(SCC(=O)N2CCSC[C@H]2S(C)(=O)=O)cc1
InChIInChI=1S/C14H19NO3S3/c1-11-3-5-12(6-4-11)20-9-13(16)15-7-8-19-10-14(15)21(2,17)18/h3-6,14H,7-10H2,1-2H3/t14-/m1/s1
InChIKeyHJKOJRDVJWWVJY-CQSZACIVSA-N
MW345.51 g/mol
LogP2.03
Rot. Bonds4

About 2-(4-methylphenyl)sulfanyl-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone

2-(4-methylphenyl)sulfanyl-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone (PubChem CID 125130608) has the molecular formula C14H19NO3S3 and a molecular weight of 345.51 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone
PubChem CID125130608
Molecular FormulaC14H19NO3S3
Molecular Weight345.51 g/mol
Exact Mass345.05
IUPAC Name2-(4-methylphenyl)sulfanyl-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone
SMILESCc1ccc(SCC(=O)N2CCSC[C@H]2S(C)(=O)=O)cc1
InChIInChI=1S/C14H19NO3S3/c1-11-3-5-12(6-4-11)20-9-13(16)15-7-8-19-10-14(15)21(2,17)18/h3-6,14H,7-10H2,1-2H3/t14-/m1/s1
InChIKeyHJKOJRDVJWWVJY-CQSZACIVSA-N
XLogP2.03
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide
CID 66384218
3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one
CID 66384162
1-(4-methylphenyl)-3-(3-methylsulfonylthiomorpholin-4-yl)propan-1-ol
CID 66382639
(4R)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]-4-phenylpentan-1-one
CID 129380735
2-(2,3-dihydro-1H-inden-5-yl)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone
CID 124607385
4-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66383779
2-[3-(difluoromethyl)phenyl]-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone
CID 129358749
2-[2-(3-methylsulfonylthiomorpholin-4-yl)-2-oxoethoxy]acetic acid
CID 66384334
2-(2-aminophenoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
CID 66381773
(4-aminophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 66383330

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone (CID 125130608) is 2-(4-methylphenyl)sulfanyl-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone is Cc1ccc(SCC(=O)N2CCSC[C@H]2S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone?
The InChIKey is HJKOJRDVJWWVJY-CQSZACIVSA-N. The full InChI is InChI=1S/C14H19NO3S3/c1-11-3-5-12(6-4-11)20-9-13(16)15-7-8-19-10-14(15)21(2,17)18/h3-6,14H,7-10H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-(4-methylphenyl)sulfanyl-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone?
2-(4-methylphenyl)sulfanyl-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone has a molecular weight of 345.51 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone is sourced from PubChem (CID 125130608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).