2-benzylsulfanyl-1-chloro-3-nitrobenzene

C13H10ClNO2S — CID 15340168

IUPAC2-benzylsulfanyl-1-chloro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Cl)c1SCc1ccccc1
InChIInChI=1S/C13H10ClNO2S/c14-11-7-4-8-12(15(16)17)13(11)18-9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyGILVDMQZKCPCMS-UHFFFAOYSA-N
MW279.75 g/mol
LogP4.54
Rot. Bonds4

About 2-benzylsulfanyl-1-chloro-3-nitrobenzene

2-benzylsulfanyl-1-chloro-3-nitrobenzene (PubChem CID 15340168) has the molecular formula C13H10ClNO2S and a molecular weight of 279.75 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-chloro-3-nitrobenzene.

Molecular Properties

Compound Name2-benzylsulfanyl-1-chloro-3-nitrobenzene
PubChem CID15340168
Molecular FormulaC13H10ClNO2S
Molecular Weight279.75 g/mol
Exact Mass279.01
IUPAC Name2-benzylsulfanyl-1-chloro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Cl)c1SCc1ccccc1
InChIInChI=1S/C13H10ClNO2S/c14-11-7-4-8-12(15(16)17)13(11)18-9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyGILVDMQZKCPCMS-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

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(3-nitrophenyl)methyl 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate
CID 126185506
2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene
CID 13256980
1-benzylsulfanyl-4-methyl-2-nitrobenzene
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1-benzylsulfanylselanyl-2-nitrobenzene
CID 101025159
1-chloro-2-nitrobenzene;methanol
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1-chloro-2-(chloromethoxy)-3-nitrobenzene
CID 107715606
1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene
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1-chloro-2-methyl-3-nitrobenzene
CID 6740
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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-chloro-3-nitrobenzene?
The IUPAC name of 2-benzylsulfanyl-1-chloro-3-nitrobenzene (CID 15340168) is 2-benzylsulfanyl-1-chloro-3-nitrobenzene.
What is the SMILES notation for 2-benzylsulfanyl-1-chloro-3-nitrobenzene?
The canonical SMILES for 2-benzylsulfanyl-1-chloro-3-nitrobenzene is O=[N+]([O-])c1cccc(Cl)c1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-1-chloro-3-nitrobenzene?
The InChIKey is GILVDMQZKCPCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2S/c14-11-7-4-8-12(15(16)17)13(11)18-9-10-5-2-1-3-6-10/h1-8H,9H2.
What are the key properties of 2-benzylsulfanyl-1-chloro-3-nitrobenzene?
2-benzylsulfanyl-1-chloro-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 2-benzylsulfanyl-1-chloro-3-nitrobenzene is sourced from PubChem (CID 15340168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).