(2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone

C14H17FN2O3S — CID 103297613

IUPAC(2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone
SMILESCc1cc([N+](=O)[O-])cc(C(=O)N2CCSC(C)(C)C2)c1F
InChIInChI=1S/C14H17FN2O3S/c1-9-6-10(17(19)20)7-11(12(9)15)13(18)16-4-5-21-14(2,3)8-16/h6-7H,4-5,8H2,1-3H3
InChIKeyUQEQQZAYBOOTJW-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.01
Rot. Bonds2

About (2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone

(2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone (PubChem CID 103297613) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is (2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name(2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone
PubChem CID103297613
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC Name(2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone
SMILESCc1cc([N+](=O)[O-])cc(C(=O)N2CCSC(C)(C)C2)c1F
InChIInChI=1S/C14H17FN2O3S/c1-9-6-10(17(19)20)7-11(12(9)15)13(18)16-4-5-21-14(2,3)8-16/h6-7H,4-5,8H2,1-3H3
InChIKeyUQEQQZAYBOOTJW-UHFFFAOYSA-N
XLogP3.01
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.01
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

(2,2-dimethylmorpholin-4-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone
CID 103297173
(3-amino-2,5-difluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 107121474
(3,4-dimethylpiperidin-1-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone
CID 103297610
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-fluoro-3-methyl-5-nitrophenyl)methanone
CID 103297748
(2-fluoro-3-methyl-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 103297390
(2-amino-3-nitrophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 115683475
1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone
CID 131091224
(2-fluoro-3-methyl-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 103297718
(2,2-dimethylthiomorpholin-4-yl)-(4-fluoro-2-iodophenyl)methanone
CID 103739958
(2-bromo-5-fluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 113252527
5-(2,2-dimethylthiomorpholine-4-carbonyl)-2-methyl-1H-pyridin-4-one
CID 103739963

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone?
The IUPAC name of (2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone (CID 103297613) is (2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone.
What is the SMILES notation for (2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone?
The canonical SMILES for (2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone is Cc1cc([N+](=O)[O-])cc(C(=O)N2CCSC(C)(C)C2)c1F.
What is the InChIKey of (2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone?
The InChIKey is UQEQQZAYBOOTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c1-9-6-10(17(19)20)7-11(12(9)15)13(18)16-4-5-21-14(2,3)8-16/h6-7H,4-5,8H2,1-3H3.
What are the key properties of (2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone?
(2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone has a molecular weight of 312.37 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone is sourced from PubChem (CID 103297613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).