(2,3-difluorophenyl)-(2-methylthiomorpholin-4-yl)methanone

C12H13F2NOS — CID 115611669

IUPAC(2,3-difluorophenyl)-(2-methylthiomorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2cccc(F)c2F)CCS1
InChIInChI=1S/C12H13F2NOS/c1-8-7-15(5-6-17-8)12(16)9-3-2-4-10(13)11(9)14/h2-4,8H,5-7H2,1H3
InChIKeyNDYIRWHIJBXHJI-UHFFFAOYSA-N
MW257.30 g/mol
LogP2.54
Rot. Bonds1

About (2,3-difluorophenyl)-(2-methylthiomorpholin-4-yl)methanone

(2,3-difluorophenyl)-(2-methylthiomorpholin-4-yl)methanone (PubChem CID 115611669) has the molecular formula C12H13F2NOS and a molecular weight of 257.30 g/mol. Its IUPAC name is (2,3-difluorophenyl)-(2-methylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(2,3-difluorophenyl)-(2-methylthiomorpholin-4-yl)methanone
PubChem CID115611669
Molecular FormulaC12H13F2NOS
Molecular Weight257.30 g/mol
Exact Mass257.07
IUPAC Name(2,3-difluorophenyl)-(2-methylthiomorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2cccc(F)c2F)CCS1
InChIInChI=1S/C12H13F2NOS/c1-8-7-15(5-6-17-8)12(16)9-3-2-4-10(13)11(9)14/h2-4,8H,5-7H2,1H3
InChIKeyNDYIRWHIJBXHJI-UHFFFAOYSA-N
XLogP2.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-fluoro-3-pyridinyl)-(2-methylthiomorpholin-4-yl)methanone
CID 107363058
(2-amino-3-fluoro-4-pyridinyl)-(2-methylthiomorpholin-4-yl)methanone
CID 105387522
(2,3-difluorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81428714
(2-chloro-3-pyridinyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115611734
(2,3-difluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63872512
1H-indol-7-yl-(2-methylthiomorpholin-4-yl)methanone
CID 113244798
(3-amino-5-methylpiperidin-1-yl)-(2,3-difluorophenyl)methanone
CID 79993492
1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030779
1-(2,3-difluorobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118890
3-(2-methylthiomorpholine-4-carbonyl)-1H-pyridin-4-one
CID 103337464
(3-hydroxy-4-pyridinyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115696759
(2-iodo-6-methylphenyl)-[(2R)-2-methylthiomorpholin-4-yl]methanone
CID 97007221

Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl)-(2-methylthiomorpholin-4-yl)methanone?
The IUPAC name of (2,3-difluorophenyl)-(2-methylthiomorpholin-4-yl)methanone (CID 115611669) is (2,3-difluorophenyl)-(2-methylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (2,3-difluorophenyl)-(2-methylthiomorpholin-4-yl)methanone?
The canonical SMILES for (2,3-difluorophenyl)-(2-methylthiomorpholin-4-yl)methanone is CC1CN(C(=O)c2cccc(F)c2F)CCS1.
What is the InChIKey of (2,3-difluorophenyl)-(2-methylthiomorpholin-4-yl)methanone?
The InChIKey is NDYIRWHIJBXHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NOS/c1-8-7-15(5-6-17-8)12(16)9-3-2-4-10(13)11(9)14/h2-4,8H,5-7H2,1H3.
What are the key properties of (2,3-difluorophenyl)-(2-methylthiomorpholin-4-yl)methanone?
(2,3-difluorophenyl)-(2-methylthiomorpholin-4-yl)methanone has a molecular weight of 257.30 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl)-(2-methylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 115611669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).