(2,3-dichloro-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone

C12H12Cl2N2O3S — CID 107188928

IUPAC(2,3-dichloro-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone
SMILESCC1CSCCN1C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C12H12Cl2N2O3S/c1-7-6-20-3-2-15(7)12(17)9-4-8(16(18)19)5-10(13)11(9)14/h4-5,7H,2-3,6H2,1H3
InChIKeyFCUPISBFMFTYJF-UHFFFAOYSA-N
MW335.21 g/mol
LogP3.48
Rot. Bonds2

About (2,3-dichloro-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone

(2,3-dichloro-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone (PubChem CID 107188928) has the molecular formula C12H12Cl2N2O3S and a molecular weight of 335.21 g/mol. Its IUPAC name is (2,3-dichloro-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(2,3-dichloro-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone
PubChem CID107188928
Molecular FormulaC12H12Cl2N2O3S
Molecular Weight335.21 g/mol
Exact Mass333.99
IUPAC Name(2,3-dichloro-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone
SMILESCC1CSCCN1C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C12H12Cl2N2O3S/c1-7-6-20-3-2-15(7)12(17)9-4-8(16(18)19)5-10(13)11(9)14/h4-5,7H,2-3,6H2,1H3
InChIKeyFCUPISBFMFTYJF-UHFFFAOYSA-N
XLogP3.48
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 107187018
(2-fluoro-3-methyl-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 103297390
(2,3-dichloro-5-nitrophenyl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 107187498
(2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 107187023
(2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 107189596
azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone
CID 107187053
(2-amino-3-chloro-5-nitrophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone
CID 107200904
(2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 107188786
(2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107191715
(3-amino-4-methylpyrrolidin-1-yl)-(2,3-dichloro-5-nitrophenyl)methanone
CID 107192159
(2-amino-3-chloro-5-nitrophenyl)-(2-methylazepan-1-yl)methanone
CID 107200592
(2,3-dichloro-5-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 107189653

Frequently Asked Questions

What is the IUPAC name of (2,3-dichloro-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone?
The IUPAC name of (2,3-dichloro-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone (CID 107188928) is (2,3-dichloro-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (2,3-dichloro-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone?
The canonical SMILES for (2,3-dichloro-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone is CC1CSCCN1C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl.
What is the InChIKey of (2,3-dichloro-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone?
The InChIKey is FCUPISBFMFTYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O3S/c1-7-6-20-3-2-15(7)12(17)9-4-8(16(18)19)5-10(13)11(9)14/h4-5,7H,2-3,6H2,1H3.
What are the key properties of (2,3-dichloro-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone?
(2,3-dichloro-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone has a molecular weight of 335.21 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichloro-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 107188928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).