[(3S)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone

C14H17NO3S3 — CID 125131198

IUPAC[(3S)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone
SMILESCS(=O)(=O)[C@H]1CSCCN1C(=O)[C@H]1CSc2ccccc21
InChIInChI=1S/C14H17NO3S3/c1-21(17,18)13-9-19-7-6-15(13)14(16)11-8-20-12-5-3-2-4-10(11)12/h2-5,11,13H,6-9H2,1H3/t11-,13-/m0/s1
InChIKeyYEJKJCGFHJGEII-AAEUAGOBSA-N
MW343.50 g/mol
LogP1.82
Rot. Bonds2

About [(3S)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone

[(3S)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone (PubChem CID 125131198) has the molecular formula C14H17NO3S3 and a molecular weight of 343.50 g/mol. Its IUPAC name is [(3S)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone
PubChem CID125131198
Molecular FormulaC14H17NO3S3
Molecular Weight343.50 g/mol
Exact Mass343.04
IUPAC Name[(3S)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone
SMILESCS(=O)(=O)[C@H]1CSCCN1C(=O)[C@H]1CSc2ccccc21
InChIInChI=1S/C14H17NO3S3/c1-21(17,18)13-9-19-7-6-15(13)14(16)11-8-20-12-5-3-2-4-10(11)12/h2-5,11,13H,6-9H2,1H3/t11-,13-/m0/s1
InChIKeyYEJKJCGFHJGEII-AAEUAGOBSA-N
XLogP1.82
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone
CID 66382518
3-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide
CID 66384218
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124569833
(4R)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]-4-phenylpentan-1-one
CID 129380735
1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-one
CID 79212249
1-[4-(2,3-dihydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 71875440
2-(2-aminophenoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
CID 66381773
2,3-dihydroindol-1-yl-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone
CID 124626255
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 103441183
(4-aminophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 66383330
2-(2,3-dihydro-1H-inden-5-yl)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone
CID 124607385
4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid
CID 66384140

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone?
The IUPAC name of [(3S)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone (CID 125131198) is [(3S)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone.
What is the SMILES notation for [(3S)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone?
The canonical SMILES for [(3S)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone is CS(=O)(=O)[C@H]1CSCCN1C(=O)[C@H]1CSc2ccccc21.
What is the InChIKey of [(3S)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone?
The InChIKey is YEJKJCGFHJGEII-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H17NO3S3/c1-21(17,18)13-9-19-7-6-15(13)14(16)11-8-20-12-5-3-2-4-10(11)12/h2-5,11,13H,6-9H2,1H3/t11-,13-/m0/s1.
What are the key properties of [(3S)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone?
[(3S)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone has a molecular weight of 343.50 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone is sourced from PubChem (CID 125131198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).