1-chloro-4-ethylsulfanyl-2-nitrobenzene

C8H8ClNO2S — CID 91876502

IUPAC1-chloro-4-ethylsulfanyl-2-nitrobenzene
SMILESCCSc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8ClNO2S/c1-2-13-6-3-4-7(9)8(5-6)10(11)12/h3-5H,2H2,1H3
InChIKeyIABJQZYDMBZDKJ-UHFFFAOYSA-N
MW217.68 g/mol
LogP3.36
Rot. Bonds3

About 1-chloro-4-ethylsulfanyl-2-nitrobenzene

1-chloro-4-ethylsulfanyl-2-nitrobenzene (PubChem CID 91876502) has the molecular formula C8H8ClNO2S and a molecular weight of 217.68 g/mol. Its IUPAC name is 1-chloro-4-ethylsulfanyl-2-nitrobenzene.

Molecular Properties

Compound Name1-chloro-4-ethylsulfanyl-2-nitrobenzene
PubChem CID91876502
Molecular FormulaC8H8ClNO2S
Molecular Weight217.68 g/mol
Exact Mass217.00
IUPAC Name1-chloro-4-ethylsulfanyl-2-nitrobenzene
SMILESCCSc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8ClNO2S/c1-2-13-6-3-4-7(9)8(5-6)10(11)12/h3-5H,2H2,1H3
InChIKeyIABJQZYDMBZDKJ-UHFFFAOYSA-N
XLogP3.36
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.68
LogP ≤ 53.36
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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2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid
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4-chloro-N-(2-ethylsulfanylphenyl)-3-nitrobenzamide
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(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)butan-2-ol
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4-(4-chlorophenyl)sulfanyl-1-ethyl-2-nitrobenzene
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N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine
CID 114248129
N-methyl-2-nitro-4-propylsulfanylaniline
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1-chloro-4-[(4-methylphenyl)methyl]-2-nitrobenzene
CID 59408136
2-(4-chloro-3-nitrophenyl)-2-(ethylamino)acetonitrile
CID 84816697
5-(4-chloro-3-nitrophenyl)-3-ethyl-1,2,4-oxadiazole
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2-(4-chloro-3-nitrophenyl)propanenitrile
CID 15558037

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-ethylsulfanyl-2-nitrobenzene?
The IUPAC name of 1-chloro-4-ethylsulfanyl-2-nitrobenzene (CID 91876502) is 1-chloro-4-ethylsulfanyl-2-nitrobenzene.
What is the SMILES notation for 1-chloro-4-ethylsulfanyl-2-nitrobenzene?
The canonical SMILES for 1-chloro-4-ethylsulfanyl-2-nitrobenzene is CCSc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-chloro-4-ethylsulfanyl-2-nitrobenzene?
The InChIKey is IABJQZYDMBZDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2S/c1-2-13-6-3-4-7(9)8(5-6)10(11)12/h3-5H,2H2,1H3.
What are the key properties of 1-chloro-4-ethylsulfanyl-2-nitrobenzene?
1-chloro-4-ethylsulfanyl-2-nitrobenzene has a molecular weight of 217.68 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-ethylsulfanyl-2-nitrobenzene is sourced from PubChem (CID 91876502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).