1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene

C13H10ClNO2S — CID 824891

IUPAC1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(CSc2ccc(Cl)cc2)c1
InChIInChI=1S/C13H10ClNO2S/c14-11-4-6-13(7-5-11)18-9-10-2-1-3-12(8-10)15(16)17/h1-8H,9H2
InChIKeyBPURSLOLTLZDSI-UHFFFAOYSA-N
MW279.75 g/mol
LogP4.54
Rot. Bonds4

About 1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene

1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene (PubChem CID 824891) has the molecular formula C13H10ClNO2S and a molecular weight of 279.75 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene.

Molecular Properties

Compound Name1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
PubChem CID824891
Molecular FormulaC13H10ClNO2S
Molecular Weight279.75 g/mol
Exact Mass279.01
IUPAC Name1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(CSc2ccc(Cl)cc2)c1
InChIInChI=1S/C13H10ClNO2S/c14-11-4-6-13(7-5-11)18-9-10-2-1-3-12(8-10)15(16)17/h1-8H,9H2
InChIKeyBPURSLOLTLZDSI-UHFFFAOYSA-N
XLogP4.54
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 54.54
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

1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431
2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43219969
1-bromo-3-[(4-chlorophenyl)sulfanylmethyl]benzene
CID 60625566
1-[(3-chlorophenyl)methyl]-3-nitrobenzene
CID 57038379
7-chloro-2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
CID 7259463
(2,5-dichlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4186222
2-[(4-chlorophenyl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 808887
3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5003754
3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 5239617
2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 2063812
(3-chlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4122046
S-[(3-nitrophenyl)methyl] ethanethioate
CID 58531936

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene?
The IUPAC name of 1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene (CID 824891) is 1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene.
What is the SMILES notation for 1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene?
The canonical SMILES for 1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene is O=[N+]([O-])c1cccc(CSc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene?
The InChIKey is BPURSLOLTLZDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2S/c14-11-4-6-13(7-5-11)18-9-10-2-1-3-12(8-10)15(16)17/h1-8H,9H2.
What are the key properties of 1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene?
1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene has a molecular weight of 279.75 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene is sourced from PubChem (CID 824891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).