1,3-dimethyl-2-(2-nitrobut-1-enylsulfanyl)benzene

C12H15NO2S — CID 139607992

IUPAC1,3-dimethyl-2-(2-nitrobut-1-enylsulfanyl)benzene
SMILESCCC(=CSc1c(C)cccc1C)[N+](=O)[O-]
InChIInChI=1S/C12H15NO2S/c1-4-11(13(14)15)8-16-12-9(2)6-5-7-10(12)3/h5-8H,4H2,1-3H3
InChIKeyLXLFNWBBLULRAW-UHFFFAOYSA-N
MW237.32 g/mol
LogP3.92
Rot. Bonds4

About 1,3-dimethyl-2-(2-nitrobut-1-enylsulfanyl)benzene

1,3-dimethyl-2-(2-nitrobut-1-enylsulfanyl)benzene (PubChem CID 139607992) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 1,3-dimethyl-2-(2-nitrobut-1-enylsulfanyl)benzene.

Molecular Properties

Compound Name1,3-dimethyl-2-(2-nitrobut-1-enylsulfanyl)benzene
PubChem CID139607992
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name1,3-dimethyl-2-(2-nitrobut-1-enylsulfanyl)benzene
SMILESCCC(=CSc1c(C)cccc1C)[N+](=O)[O-]
InChIInChI=1S/C12H15NO2S/c1-4-11(13(14)15)8-16-12-9(2)6-5-7-10(12)3/h5-8H,4H2,1-3H3
InChIKeyLXLFNWBBLULRAW-UHFFFAOYSA-N
XLogP3.92
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 53.92
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
2,4-dichloro-1-(2-nitrobut-1-enylsulfanyl)benzene
CID 139608035
1-chloro-2-(2-nitropent-1-enylsulfanyl)benzene
CID 139608032
1,3-dimethyl-2-(2-nitroethylsulfanyl)benzene
CID 139608113
1,3-dimethyl-2-(2-nitropropylsulfanyl)benzene
CID 139608089
1-nitro-2-(2-nitrobut-1-enyl)benzene
CID 72796209
1-methoxy-2-nitro-3-[(Z)-2-nitrobut-1-enyl]benzene
CID 101110358
4-methoxy-1-methyl-2-[(E)-2-nitrobut-1-enyl]benzene
CID 169246544
(Z)-N,N-dimethyl-2-nitrobut-1-en-1-amine
CID 118006038
4-methyl-2-(2-nitrobut-1-enyl)phenol
CID 175481161
S-(2,6-dimethylphenyl) ethanethioate
CID 14148890
1,1,1-trichloro-3-nitropent-2-ene
CID 131879242

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-(2-nitrobut-1-enylsulfanyl)benzene?
The IUPAC name of 1,3-dimethyl-2-(2-nitrobut-1-enylsulfanyl)benzene (CID 139607992) is 1,3-dimethyl-2-(2-nitrobut-1-enylsulfanyl)benzene.
What is the SMILES notation for 1,3-dimethyl-2-(2-nitrobut-1-enylsulfanyl)benzene?
The canonical SMILES for 1,3-dimethyl-2-(2-nitrobut-1-enylsulfanyl)benzene is CCC(=CSc1c(C)cccc1C)[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-2-(2-nitrobut-1-enylsulfanyl)benzene?
The InChIKey is LXLFNWBBLULRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-4-11(13(14)15)8-16-12-9(2)6-5-7-10(12)3/h5-8H,4H2,1-3H3.
What are the key properties of 1,3-dimethyl-2-(2-nitrobut-1-enylsulfanyl)benzene?
1,3-dimethyl-2-(2-nitrobut-1-enylsulfanyl)benzene has a molecular weight of 237.32 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-(2-nitrobut-1-enylsulfanyl)benzene is sourced from PubChem (CID 139607992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).