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(6-ethylsulfanyl-3-pyridinyl)-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone

C13H18N2O3S3 — CID 125131191

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(6-ethylsulfanyl-3-pyridinyl)-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone
SMILESCCSc1ccc(C(=O)N2CCSC[C@@H]2S(C)(=O)=O)cn1
InChIInChI=1S/C13H18N2O3S3/c1-3-20-11-5-4-10(8-14-11)13(16)15-6-7-19-9-12(15)21(2,17)18/h4-5,8,12H,3,6-7,9H2,1-2H3/t12-/m0/s1
InChIKeyUOQCFWIMAJAJQQ-LBPRGKRZSA-N
MW346.50 g/mol
LogP1.75
Rot. Bonds4

About (6-ethylsulfanyl-3-pyridinyl)-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone

(6-ethylsulfanyl-3-pyridinyl)-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone (PubChem CID 125131191) has the molecular formula C13H18N2O3S3 and a molecular weight of 346.50 g/mol. Its IUPAC name is (6-ethylsulfanyl-3-pyridinyl)-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone.

Molecular Properties

Compound Name(6-ethylsulfanyl-3-pyridinyl)-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone
PubChem CID125131191
Molecular FormulaC13H18N2O3S3
Molecular Weight346.50 g/mol
Exact Mass346.05
IUPAC Name(6-ethylsulfanyl-3-pyridinyl)-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone
SMILESCCSc1ccc(C(=O)N2CCSC[C@@H]2S(C)(=O)=O)cn1
InChIInChI=1S/C13H18N2O3S3/c1-3-20-11-5-4-10(8-14-11)13(16)15-6-7-19-9-12(15)21(2,17)18/h4-5,8,12H,3,6-7,9H2,1-2H3/t12-/m0/s1
InChIKeyUOQCFWIMAJAJQQ-LBPRGKRZSA-N
XLogP1.75
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-ethylsulfanyl-3-pyridinyl)-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone?
The IUPAC name of (6-ethylsulfanyl-3-pyridinyl)-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone (CID 125131191) is (6-ethylsulfanyl-3-pyridinyl)-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone.
What is the SMILES notation for (6-ethylsulfanyl-3-pyridinyl)-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone?
The canonical SMILES for (6-ethylsulfanyl-3-pyridinyl)-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone is CCSc1ccc(C(=O)N2CCSC[C@@H]2S(C)(=O)=O)cn1.
What is the InChIKey of (6-ethylsulfanyl-3-pyridinyl)-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone?
The InChIKey is UOQCFWIMAJAJQQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2O3S3/c1-3-20-11-5-4-10(8-14-11)13(16)15-6-7-19-9-12(15)21(2,17)18/h4-5,8,12H,3,6-7,9H2,1-2H3/t12-/m0/s1.
What are the key properties of (6-ethylsulfanyl-3-pyridinyl)-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone?
(6-ethylsulfanyl-3-pyridinyl)-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone has a molecular weight of 346.50 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethylsulfanyl-3-pyridinyl)-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone is sourced from PubChem (CID 125131191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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