2-chloro-4-nitro-1-phenylsulfanylbenzene

C12H8ClNO2S — CID 2806991

IUPAC2-chloro-4-nitro-1-phenylsulfanylbenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccccc2)c(Cl)c1
InChIInChI=1S/C12H8ClNO2S/c13-11-8-9(14(15)16)6-7-12(11)17-10-4-2-1-3-5-10/h1-8H
InChIKeyNMOHQMBOJLUYLP-UHFFFAOYSA-N
MW265.72 g/mol
LogP4.40
Rot. Bonds3

About 2-chloro-4-nitro-1-phenylsulfanylbenzene

2-chloro-4-nitro-1-phenylsulfanylbenzene (PubChem CID 2806991) has the molecular formula C12H8ClNO2S and a molecular weight of 265.72 g/mol. Its IUPAC name is 2-chloro-4-nitro-1-phenylsulfanylbenzene.

Molecular Properties

Compound Name2-chloro-4-nitro-1-phenylsulfanylbenzene
PubChem CID2806991
Molecular FormulaC12H8ClNO2S
Molecular Weight265.72 g/mol
Exact Mass265.00
IUPAC Name2-chloro-4-nitro-1-phenylsulfanylbenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccccc2)c(Cl)c1
InChIInChI=1S/C12H8ClNO2S/c13-11-8-9(14(15)16)6-7-12(11)17-10-4-2-1-3-5-10/h1-8H
InChIKeyNMOHQMBOJLUYLP-UHFFFAOYSA-N
XLogP4.40
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.72
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Benzene, 1,1'-thiobis[4-nitro-
CID 14655
4-Nitrophenyl phenyl sulfide
CID 13720
1-Benzenesulfonyl-4-chloro-2-nitro-benzene
CID 291461
4-Chloro-2-nitro-1-(phenylthio)benzene
CID 376977
4-Chloro-4'-nitrodiphenyl sulfide
CID 140869
2-Chloro-4-nitrobenzene-1-thiol
CID 305730
1-(4-Chlorophenyl)sulfanyl-2-nitrobenzene
CID 365394
2-(4-Chloro-2-nitro-phenylsulfanyl)-phenylamine
CID 2807179
4-Chlorophenyl 2,4-dinitrophenyl sulfide
CID 459028
4-(4-Chloro-2-nitrophenyl)sulfanylaniline
CID 14531504
2-Nitrophenyl 4-chlorophenyl sulfone
CID 257545
4-(4-Aminophenyl)sulfanyl-3-chloroaniline
CID 17834549

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-1-phenylsulfanylbenzene?
The IUPAC name of 2-chloro-4-nitro-1-phenylsulfanylbenzene (CID 2806991) is 2-chloro-4-nitro-1-phenylsulfanylbenzene.
What is the SMILES notation for 2-chloro-4-nitro-1-phenylsulfanylbenzene?
The canonical SMILES for 2-chloro-4-nitro-1-phenylsulfanylbenzene is O=[N+]([O-])c1ccc(Sc2ccccc2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-nitro-1-phenylsulfanylbenzene?
The InChIKey is NMOHQMBOJLUYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO2S/c13-11-8-9(14(15)16)6-7-12(11)17-10-4-2-1-3-5-10/h1-8H.
What are the key properties of 2-chloro-4-nitro-1-phenylsulfanylbenzene?
2-chloro-4-nitro-1-phenylsulfanylbenzene has a molecular weight of 265.72 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-1-phenylsulfanylbenzene is sourced from PubChem (CID 2806991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).