1-methyl-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene

C12H15NO2S — CID 100938987

IUPAC1-methyl-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene
SMILESC=CCSC(C[N+](=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C12H15NO2S/c1-3-8-16-12(9-13(14)15)11-6-4-10(2)5-7-11/h3-7,12H,1,8-9H2,2H3
InChIKeyDEERRGZVWXYBBS-UHFFFAOYSA-N
MW237.32 g/mol
LogP3.23
Rot. Bonds6

About 1-methyl-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene

1-methyl-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene (PubChem CID 100938987) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-methyl-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene
PubChem CID100938987
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name1-methyl-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene
SMILESC=CCSC(C[N+](=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C12H15NO2S/c1-3-8-16-12(9-13(14)15)11-6-4-10(2)5-7-11/h3-7,12H,1,8-9H2,2H3
InChIKeyDEERRGZVWXYBBS-UHFFFAOYSA-N
XLogP3.23
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-2-nitroethanol
CID 11480820
1-(1,3-dinitrobutan-2-yl)-4-methylbenzene
CID 102516673
1-[1-[(Z)-but-2-enoxy]-2-nitroethyl]-4-methylbenzene
CID 100938983
(2-nitro-1-pentylsulfanylethyl)benzene
CID 25207858
2-[1-(4-bromophenyl)-2-nitroethyl]sulfanylethanamine
CID 3008575
[2-nitro-1-(2-nitroethylsulfanyl)ethyl]benzene
CID 86219122
2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid
CID 155434502
3-(4-methylphenyl)-4-nitrobutanoic acid;methyl prop-2-enoate
CID 70410251
1-[bromo(nitro)methyl]-4-methylbenzene
CID 13168140
4-phenyl-4-prop-2-enylsulfanylbutan-2-one
CID 11458683
(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)-4-nitrobutanal
CID 102151418
1-methyl-4-(2-methyl-3-nitropropyl)benzene
CID 143236212

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene?
The IUPAC name of 1-methyl-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene (CID 100938987) is 1-methyl-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene.
What is the SMILES notation for 1-methyl-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene?
The canonical SMILES for 1-methyl-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene is C=CCSC(C[N+](=O)[O-])c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene?
The InChIKey is DEERRGZVWXYBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-3-8-16-12(9-13(14)15)11-6-4-10(2)5-7-11/h3-7,12H,1,8-9H2,2H3.
What are the key properties of 1-methyl-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene?
1-methyl-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene has a molecular weight of 237.32 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-nitro-1-prop-2-enylsulfanylethyl)benzene is sourced from PubChem (CID 100938987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).