1-(3,4-difluorophenyl)-2-(2-nitrophenyl)sulfanylethanone

C14H9F2NO3S — CID 43801566

IUPAC1-(3,4-difluorophenyl)-2-(2-nitrophenyl)sulfanylethanone
SMILESO=C(CSc1ccccc1[N+](=O)[O-])c1ccc(F)c(F)c1
InChIInChI=1S/C14H9F2NO3S/c15-10-6-5-9(7-11(10)16)13(18)8-21-14-4-2-1-3-12(14)17(19)20/h1-7H,8H2
InChIKeyHNTIQULHZJRCNI-UHFFFAOYSA-N
MW309.29 g/mol
LogP3.85
Rot. Bonds5

About 1-(3,4-difluorophenyl)-2-(2-nitrophenyl)sulfanylethanone

1-(3,4-difluorophenyl)-2-(2-nitrophenyl)sulfanylethanone (PubChem CID 43801566) has the molecular formula C14H9F2NO3S and a molecular weight of 309.29 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-(2-nitrophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-(2-nitrophenyl)sulfanylethanone
PubChem CID43801566
Molecular FormulaC14H9F2NO3S
Molecular Weight309.29 g/mol
Exact Mass309.03
IUPAC Name1-(3,4-difluorophenyl)-2-(2-nitrophenyl)sulfanylethanone
SMILESO=C(CSc1ccccc1[N+](=O)[O-])c1ccc(F)c(F)c1
InChIInChI=1S/C14H9F2NO3S/c15-10-6-5-9(7-11(10)16)13(18)8-21-14-4-2-1-3-12(14)17(19)20/h1-7H,8H2
InChIKeyHNTIQULHZJRCNI-UHFFFAOYSA-N
XLogP3.85
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.85
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

1-(3,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801532
4-[2-(2-nitrophenyl)sulfanylacetyl]benzonitrile
CID 43801539
1-(5-fluoro-2-hydroxyphenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801526
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
1-(4-fluorophenyl)-3-(2-nitrophenyl)sulfanylpropan-1-one
CID 43793891
4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid
CID 80555186
2-(2-nitrophenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone
CID 43801544
1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801560
[2-(4-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992512
1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylethanone
CID 10522501
1-(3-fluorophenyl)-2-(2-fluorophenyl)sulfanylethanone
CID 43226528
N'-(4-fluorophenyl)sulfonyl-2-(2-nitrophenyl)sulfanylacetohydrazide
CID 134096706

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-(2-nitrophenyl)sulfanylethanone?
The IUPAC name of 1-(3,4-difluorophenyl)-2-(2-nitrophenyl)sulfanylethanone (CID 43801566) is 1-(3,4-difluorophenyl)-2-(2-nitrophenyl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-(2-nitrophenyl)sulfanylethanone?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-(2-nitrophenyl)sulfanylethanone is O=C(CSc1ccccc1[N+](=O)[O-])c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-(2-nitrophenyl)sulfanylethanone?
The InChIKey is HNTIQULHZJRCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2NO3S/c15-10-6-5-9(7-11(10)16)13(18)8-21-14-4-2-1-3-12(14)17(19)20/h1-7H,8H2.
What are the key properties of 1-(3,4-difluorophenyl)-2-(2-nitrophenyl)sulfanylethanone?
1-(3,4-difluorophenyl)-2-(2-nitrophenyl)sulfanylethanone has a molecular weight of 309.29 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-(2-nitrophenyl)sulfanylethanone is sourced from PubChem (CID 43801566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).