1-chloro-2-(2-nitropent-1-enylsulfanyl)benzene

C11H12ClNO2S — CID 139608032

IUPAC1-chloro-2-(2-nitropent-1-enylsulfanyl)benzene
SMILESCCCC(=CSc1ccccc1Cl)[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO2S/c1-2-5-9(13(14)15)8-16-11-7-4-3-6-10(11)12/h3-4,6-8H,2,5H2,1H3
InChIKeyWKVBEKYYOIBMGJ-UHFFFAOYSA-N
MW257.74 g/mol
LogP4.35
Rot. Bonds5

About 1-chloro-2-(2-nitropent-1-enylsulfanyl)benzene

1-chloro-2-(2-nitropent-1-enylsulfanyl)benzene (PubChem CID 139608032) has the molecular formula C11H12ClNO2S and a molecular weight of 257.74 g/mol. Its IUPAC name is 1-chloro-2-(2-nitropent-1-enylsulfanyl)benzene.

Molecular Properties

Compound Name1-chloro-2-(2-nitropent-1-enylsulfanyl)benzene
PubChem CID139608032
Molecular FormulaC11H12ClNO2S
Molecular Weight257.74 g/mol
Exact Mass257.03
IUPAC Name1-chloro-2-(2-nitropent-1-enylsulfanyl)benzene
SMILESCCCC(=CSc1ccccc1Cl)[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO2S/c1-2-5-9(13(14)15)8-16-11-7-4-3-6-10(11)12/h3-4,6-8H,2,5H2,1H3
InChIKeyWKVBEKYYOIBMGJ-UHFFFAOYSA-N
XLogP4.35
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 54.35
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

2,4-dichloro-1-(2-nitrobut-1-enylsulfanyl)benzene
CID 139608035
1,3-dimethyl-2-(2-nitrobut-1-enylsulfanyl)benzene
CID 139607992
3-nitrohex-2-ene
CID 22447
1-[(E)-2-chlorooct-1-enyl]sulfanyl-2-nitrobenzene
CID 134935602
2-(2-nitropent-1-enyl)-1,3-benzodioxole
CID 174394787
1,2-dichlorobenzene;nitromethane
CID 174874189
2-[(2-methylphenyl)sulfanylmethylidene]pentanenitrile
CID 139616091
1-(2-chlorophenyl)sulfanylheptan-2-one
CID 66139360
1-chloro-2-(1-nitroethyl)benzene
CID 21252639
1-(2-chlorophenyl)sulfanyl-4-methylpent-3-en-2-one
CID 79190154
3-(2-chlorophenyl)sulfanylpropanoate
CID 2380456
N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide
CID 94336047

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(2-nitropent-1-enylsulfanyl)benzene?
The IUPAC name of 1-chloro-2-(2-nitropent-1-enylsulfanyl)benzene (CID 139608032) is 1-chloro-2-(2-nitropent-1-enylsulfanyl)benzene.
What is the SMILES notation for 1-chloro-2-(2-nitropent-1-enylsulfanyl)benzene?
The canonical SMILES for 1-chloro-2-(2-nitropent-1-enylsulfanyl)benzene is CCCC(=CSc1ccccc1Cl)[N+](=O)[O-].
What is the InChIKey of 1-chloro-2-(2-nitropent-1-enylsulfanyl)benzene?
The InChIKey is WKVBEKYYOIBMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2S/c1-2-5-9(13(14)15)8-16-11-7-4-3-6-10(11)12/h3-4,6-8H,2,5H2,1H3.
What are the key properties of 1-chloro-2-(2-nitropent-1-enylsulfanyl)benzene?
1-chloro-2-(2-nitropent-1-enylsulfanyl)benzene has a molecular weight of 257.74 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2-nitropent-1-enylsulfanyl)benzene is sourced from PubChem (CID 139608032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).