1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene

C13H10ClNO3S — CID 91876614

IUPAC1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene
SMILESCOc1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO3S/c1-18-12-8-10(15(16)17)4-7-13(12)19-11-5-2-9(14)3-6-11/h2-8H,1H3
InChIKeyXIOCECGPPCYNKK-UHFFFAOYSA-N
MW295.75 g/mol
LogP4.41
Rot. Bonds4

About 1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene

1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene (PubChem CID 91876614) has the molecular formula C13H10ClNO3S and a molecular weight of 295.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene
PubChem CID91876614
Molecular FormulaC13H10ClNO3S
Molecular Weight295.75 g/mol
Exact Mass295.01
IUPAC Name1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene
SMILESCOc1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO3S/c1-18-12-8-10(15(16)17)4-7-13(12)19-11-5-2-9(14)3-6-11/h2-8H,1H3
InChIKeyXIOCECGPPCYNKK-UHFFFAOYSA-N
XLogP4.41
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 54.41
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-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878907
2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763
1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623
2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene
CID 91876619
(4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone
CID 5301093
2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene
CID 132550029
(2S)-2-(4-chlorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7816512
2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878905
1-tert-butyl-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]sulfonylurea
CID 11597444
2-(2-methoxy-4-nitrophenyl)sulfanylacetaldehyde
CID 56766555
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
3-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 56772697

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene?
The IUPAC name of 1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene (CID 91876614) is 1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene.
What is the SMILES notation for 1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene?
The canonical SMILES for 1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene is COc1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene?
The InChIKey is XIOCECGPPCYNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO3S/c1-18-12-8-10(15(16)17)4-7-13(12)19-11-5-2-9(14)3-6-11/h2-8H,1H3.
What are the key properties of 1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene?
1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene has a molecular weight of 295.75 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene is sourced from PubChem (CID 91876614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).