2,4-dichloro-1-(2-nitrobut-1-enylsulfanyl)benzene

C10H9Cl2NO2S — CID 139608035

IUPAC2,4-dichloro-1-(2-nitrobut-1-enylsulfanyl)benzene
SMILESCCC(=CSc1ccc(Cl)cc1Cl)[N+](=O)[O-]
InChIInChI=1S/C10H9Cl2NO2S/c1-2-8(13(14)15)6-16-10-4-3-7(11)5-9(10)12/h3-6H,2H2,1H3
InChIKeyTXYJUFQDOMOAIB-UHFFFAOYSA-N
MW278.16 g/mol
LogP4.61
Rot. Bonds4

About 2,4-dichloro-1-(2-nitrobut-1-enylsulfanyl)benzene

2,4-dichloro-1-(2-nitrobut-1-enylsulfanyl)benzene (PubChem CID 139608035) has the molecular formula C10H9Cl2NO2S and a molecular weight of 278.16 g/mol. Its IUPAC name is 2,4-dichloro-1-(2-nitrobut-1-enylsulfanyl)benzene.

Molecular Properties

Compound Name2,4-dichloro-1-(2-nitrobut-1-enylsulfanyl)benzene
PubChem CID139608035
Molecular FormulaC10H9Cl2NO2S
Molecular Weight278.16 g/mol
Exact Mass276.97
IUPAC Name2,4-dichloro-1-(2-nitrobut-1-enylsulfanyl)benzene
SMILESCCC(=CSc1ccc(Cl)cc1Cl)[N+](=O)[O-]
InChIInChI=1S/C10H9Cl2NO2S/c1-2-8(13(14)15)6-16-10-4-3-7(11)5-9(10)12/h3-6H,2H2,1H3
InChIKeyTXYJUFQDOMOAIB-UHFFFAOYSA-N
XLogP4.61
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 54.61
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-fluoro-2-(2-nitrobut-1-enylsulfanyl)benzene
CID 139607990
1-chloro-2-(2-nitropent-1-enylsulfanyl)benzene
CID 139608032
1,3-dimethyl-2-(2-nitrobut-1-enylsulfanyl)benzene
CID 139607992
2-(2,4-dichlorophenyl)sulfanylpropanal
CID 159517875
1-chloro-4-nitro-2-[(E)-2-nitrobut-1-enyl]benzene
CID 55016924
2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene
CID 91876619
2,3-dichloro-1-(2,4-dichlorophenyl)sulfanyl-4-nitrobenzene
CID 70143774
2,4-dichloro-1-prop-2-enylsulfanylbenzene
CID 130138929
2-(2,4-dichlorophenyl)sulfanylacetic acid
CID 24389
ethyl 2-(4-chloro-2-nitrophenyl)sulfanylpropanoate
CID 70413297
3-(2,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 22681630
1,1,1-trichloro-3-nitropent-2-ene
CID 131879242

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1-(2-nitrobut-1-enylsulfanyl)benzene?
The IUPAC name of 2,4-dichloro-1-(2-nitrobut-1-enylsulfanyl)benzene (CID 139608035) is 2,4-dichloro-1-(2-nitrobut-1-enylsulfanyl)benzene.
What is the SMILES notation for 2,4-dichloro-1-(2-nitrobut-1-enylsulfanyl)benzene?
The canonical SMILES for 2,4-dichloro-1-(2-nitrobut-1-enylsulfanyl)benzene is CCC(=CSc1ccc(Cl)cc1Cl)[N+](=O)[O-].
What is the InChIKey of 2,4-dichloro-1-(2-nitrobut-1-enylsulfanyl)benzene?
The InChIKey is TXYJUFQDOMOAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO2S/c1-2-8(13(14)15)6-16-10-4-3-7(11)5-9(10)12/h3-6H,2H2,1H3.
What are the key properties of 2,4-dichloro-1-(2-nitrobut-1-enylsulfanyl)benzene?
2,4-dichloro-1-(2-nitrobut-1-enylsulfanyl)benzene has a molecular weight of 278.16 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1-(2-nitrobut-1-enylsulfanyl)benzene is sourced from PubChem (CID 139608035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).