1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylethanone

C14H8Cl2FNO3S — CID 10522501

IUPAC1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylethanone
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1Cl)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H8Cl2FNO3S/c15-10-5-8(1-3-12(10)17)13(19)7-22-14-4-2-9(18(20)21)6-11(14)16/h1-6H,7H2
InChIKeyMGKLIBPKXPYZEI-UHFFFAOYSA-N
MW360.19 g/mol
LogP5.02
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylethanone

1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylethanone (PubChem CID 10522501) has the molecular formula C14H8Cl2FNO3S and a molecular weight of 360.19 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylethanone
PubChem CID10522501
Molecular FormulaC14H8Cl2FNO3S
Molecular Weight360.19 g/mol
Exact Mass358.96
IUPAC Name1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylethanone
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1Cl)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H8Cl2FNO3S/c15-10-5-8(1-3-12(10)17)13(19)7-22-14-4-2-9(18(20)21)6-11(14)16/h1-6H,7H2
InChIKeyMGKLIBPKXPYZEI-UHFFFAOYSA-N
XLogP5.02
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.19
LogP ≤ 55.02
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-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfonylethanone
CID 10739240
propan-2-yl 2-(2-chloro-4-nitrophenyl)sulfanylacetate
CID 15013410
2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43219969
1-(3,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801532
1-(3,4-difluorophenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801566
2-chloro-N'-[2-(2-fluorophenyl)sulfanylacetyl]-5-nitrobenzohydrazide
CID 9417975
2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 63903457
N-(3-chloro-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 3354300
2-(2-chloro-6-nitroacridin-9-yl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 3077591
2-(2-chlorophenyl)sulfanyl-1-(3-fluoro-4-methylphenyl)ethanone
CID 107128341
N'-[2-(3-chloro-4-fluorophenyl)sulfanylacetyl]-3-nitrobenzohydrazide
CID 16558931
1-(3,4-dihydroxyphenyl)-2-(4-nitrophenyl)sulfanylethanone
CID 43801511

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylethanone?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylethanone (CID 10522501) is 1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylethanone.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylethanone?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylethanone is O=C(CSc1ccc([N+](=O)[O-])cc1Cl)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylethanone?
The InChIKey is MGKLIBPKXPYZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2FNO3S/c15-10-5-8(1-3-12(10)17)13(19)7-22-14-4-2-9(18(20)21)6-11(14)16/h1-6H,7H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylethanone?
1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylethanone has a molecular weight of 360.19 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylethanone is sourced from PubChem (CID 10522501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).