(4,5-difluoro-2-nitrophenyl)-(thian-2-yl)methanone

C12H11F2NO3S — CID 80595629

IUPAC(4,5-difluoro-2-nitrophenyl)-(thian-2-yl)methanone
SMILESO=C(c1cc(F)c(F)cc1[N+](=O)[O-])C1CCCCS1
InChIInChI=1S/C12H11F2NO3S/c13-8-5-7(10(15(17)18)6-9(8)14)12(16)11-3-1-2-4-19-11/h5-6,11H,1-4H2
InChIKeyGGLKTYKICBZMSQ-UHFFFAOYSA-N
MW287.29 g/mol
LogP3.34
Rot. Bonds3

About (4,5-difluoro-2-nitrophenyl)-(thian-2-yl)methanone

(4,5-difluoro-2-nitrophenyl)-(thian-2-yl)methanone (PubChem CID 80595629) has the molecular formula C12H11F2NO3S and a molecular weight of 287.29 g/mol. Its IUPAC name is (4,5-difluoro-2-nitrophenyl)-(thian-2-yl)methanone.

Molecular Properties

Compound Name(4,5-difluoro-2-nitrophenyl)-(thian-2-yl)methanone
PubChem CID80595629
Molecular FormulaC12H11F2NO3S
Molecular Weight287.29 g/mol
Exact Mass287.04
IUPAC Name(4,5-difluoro-2-nitrophenyl)-(thian-2-yl)methanone
SMILESO=C(c1cc(F)c(F)cc1[N+](=O)[O-])C1CCCCS1
InChIInChI=1S/C12H11F2NO3S/c13-8-5-7(10(15(17)18)6-9(8)14)12(16)11-3-1-2-4-19-11/h5-6,11H,1-4H2
InChIKeyGGLKTYKICBZMSQ-UHFFFAOYSA-N
XLogP3.34
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 53.34
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-cyclopropylethyl 4,5-difluoro-2-nitrobenzoate
CID 113246585
cycloheptyl 2,5-difluoro-4-nitrobenzoate
CID 104700555
N-(4-chlorocyclohexyl)-4,5-difluoro-2-nitrobenzamide
CID 114296950
(2,5-dibromophenyl)-(thian-2-yl)methanone
CID 114373349
(4,5-difluoro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916950
(3-bromopyrrolidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone
CID 80677792
4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide
CID 63084632
N-[(2-bromocyclopentyl)methyl]-4,5-difluoro-2-nitrobenzamide
CID 114313778
4,5-difluoro-N-methyl-2-nitro-N-(oxolan-3-yl)benzamide
CID 78997229
5-cyclobutyloxy-4-fluoro-2-nitrobenzoic acid
CID 62116825
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2,5-difluoro-4-nitrophenyl)methanone
CID 104699471
N-[(1-cyclopropylcyclopropyl)methyl]-4,5-difluoro-2-nitrobenzamide
CID 103841319

Frequently Asked Questions

What is the IUPAC name of (4,5-difluoro-2-nitrophenyl)-(thian-2-yl)methanone?
The IUPAC name of (4,5-difluoro-2-nitrophenyl)-(thian-2-yl)methanone (CID 80595629) is (4,5-difluoro-2-nitrophenyl)-(thian-2-yl)methanone.
What is the SMILES notation for (4,5-difluoro-2-nitrophenyl)-(thian-2-yl)methanone?
The canonical SMILES for (4,5-difluoro-2-nitrophenyl)-(thian-2-yl)methanone is O=C(c1cc(F)c(F)cc1[N+](=O)[O-])C1CCCCS1.
What is the InChIKey of (4,5-difluoro-2-nitrophenyl)-(thian-2-yl)methanone?
The InChIKey is GGLKTYKICBZMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3S/c13-8-5-7(10(15(17)18)6-9(8)14)12(16)11-3-1-2-4-19-11/h5-6,11H,1-4H2.
What are the key properties of (4,5-difluoro-2-nitrophenyl)-(thian-2-yl)methanone?
(4,5-difluoro-2-nitrophenyl)-(thian-2-yl)methanone has a molecular weight of 287.29 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-difluoro-2-nitrophenyl)-(thian-2-yl)methanone is sourced from PubChem (CID 80595629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).