1-[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]ethanone

C14H10ClNO3S — CID 62910973

IUPAC1-[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ccccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H10ClNO3S/c1-9(17)10-6-7-13(11(15)8-10)20-14-5-3-2-4-12(14)16(18)19/h2-8H,1H3
InChIKeySNXCHLGDISDJIK-UHFFFAOYSA-N
MW307.76 g/mol
LogP4.60
Rot. Bonds4

About 1-[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]ethanone

1-[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]ethanone (PubChem CID 62910973) has the molecular formula C14H10ClNO3S and a molecular weight of 307.76 g/mol. Its IUPAC name is 1-[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]ethanone
PubChem CID62910973
Molecular FormulaC14H10ClNO3S
Molecular Weight307.76 g/mol
Exact Mass307.01
IUPAC Name1-[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ccccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H10ClNO3S/c1-9(17)10-6-7-13(11(15)8-10)20-14-5-3-2-4-12(14)16(18)19/h2-8H,1H3
InChIKeySNXCHLGDISDJIK-UHFFFAOYSA-N
XLogP4.60
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 54.60
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

3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 63089661
N-[[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]methyl]ethanamine
CID 81160174
1-[3-chloro-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone
CID 63237959
1-(3,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801532
4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid
CID 63083195
4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid
CID 1249086
1-[4-(2-chlorophenoxy)-3-nitrophenyl]ethanone
CID 9212979
(3-acetylphenyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate
CID 3311828
4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide
CID 62026502
(1R)-1-[2-(2-nitrophenyl)sulfanylphenyl]ethanol
CID 55240820
1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone
CID 9279079
2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene;ethane;methane
CID 145260631

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]ethanone?
The IUPAC name of 1-[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]ethanone (CID 62910973) is 1-[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]ethanone?
The canonical SMILES for 1-[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]ethanone is CC(=O)c1ccc(Sc2ccccc2[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]ethanone?
The InChIKey is SNXCHLGDISDJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO3S/c1-9(17)10-6-7-13(11(15)8-10)20-14-5-3-2-4-12(14)16(18)19/h2-8H,1H3.
What are the key properties of 1-[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]ethanone?
1-[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]ethanone has a molecular weight of 307.76 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]ethanone is sourced from PubChem (CID 62910973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).