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

C13H10ClNO2S — CID 91875621

IUPAC1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
SMILESCc1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClNO2S/c1-9-2-7-13(12(8-9)15(16)17)18-11-5-3-10(14)4-6-11/h2-8H,1H3
InChIKeyNGTLVMNNOXSOMN-UHFFFAOYSA-N
MW279.75 g/mol
LogP4.71
Rot. Bonds3

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

1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene (PubChem CID 91875621) has the molecular formula C13H10ClNO2S and a molecular weight of 279.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
PubChem CID91875621
Molecular FormulaC13H10ClNO2S
Molecular Weight279.75 g/mol
Exact Mass279.01
IUPAC Name1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
SMILESCc1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClNO2S/c1-9-2-7-13(12(8-9)15(16)17)18-11-5-3-10(14)4-6-11/h2-8H,1H3
InChIKeyNGTLVMNNOXSOMN-UHFFFAOYSA-N
XLogP4.71
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 54.71
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

4-(4-chlorophenyl)sulfanyl-3-nitroaniline
CID 15580151
1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623
4-(4-methyl-2-nitrophenyl)sulfanylbenzamide
CID 67249721
4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene
CID 91876729
2-(4-methyl-2-nitrophenyl)sulfanylphenol
CID 62027442
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]propan-1-amine
CID 170878239
1-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-N-methoxymethanimine
CID 2766462
4-(4-chlorophenyl)sulfanyl-N-cyclopropyl-3-nitrobenzamide
CID 9165629
N,N-diethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 18286941
2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-dithiolane
CID 2747654
5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135510222

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene?
The IUPAC name of 1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene (CID 91875621) is 1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene.
What is the SMILES notation for 1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene?
The canonical SMILES for 1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene is Cc1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene?
The InChIKey is NGTLVMNNOXSOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2S/c1-9-2-7-13(12(8-9)15(16)17)18-11-5-3-10(14)4-6-11/h2-8H,1H3.
What are the key properties of 1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene?
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene has a molecular weight of 279.75 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene is sourced from PubChem (CID 91875621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).