2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone

C14H10ClNO3S — CID 43219969

IUPAC2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone
SMILESO=C(CSc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10ClNO3S/c15-11-4-6-13(7-5-11)20-9-14(17)10-2-1-3-12(8-10)16(18)19/h1-8H,9H2
InChIKeyXGKRIFDHMNKIDD-UHFFFAOYSA-N
MW307.76 g/mol
LogP4.22
Rot. Bonds5

About 2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone

2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone (PubChem CID 43219969) has the molecular formula C14H10ClNO3S and a molecular weight of 307.76 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone
PubChem CID43219969
Molecular FormulaC14H10ClNO3S
Molecular Weight307.76 g/mol
Exact Mass307.01
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone
SMILESO=C(CSc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10ClNO3S/c15-11-4-6-13(7-5-11)20-9-14(17)10-2-1-3-12(8-10)16(18)19/h1-8H,9H2
InChIKeyXGKRIFDHMNKIDD-UHFFFAOYSA-N
XLogP4.22
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 54.22
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-(4-chlorophenyl)-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299488
2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 63903457
N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23095508
N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299398
2,3,5,6-tetrafluoro-4-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid
CID 2800836
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
CID 824891
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4201527
N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 22775598
N'-[2-(3-chloro-4-fluorophenyl)sulfanylacetyl]-3-nitrobenzohydrazide
CID 16558931
1-(3-nitrophenyl)-2-quinolin-2-ylsulfanylethanone
CID 112802330
2-(4-chlorophenyl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
CID 7501336

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone (CID 43219969) is 2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone is O=C(CSc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone?
The InChIKey is XGKRIFDHMNKIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO3S/c15-11-4-6-13(7-5-11)20-9-14(17)10-2-1-3-12(8-10)16(18)19/h1-8H,9H2.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone?
2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone has a molecular weight of 307.76 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 43219969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).