1,4-dimethoxy-2-(2-nitroethenyl)-5-prop-2-enylsulfanylbenzene

C13H15NO4S — CID 71377951

IUPAC1,4-dimethoxy-2-(2-nitroethenyl)-5-prop-2-enylsulfanylbenzene
SMILESC=CCSc1cc(OC)c(C=C[N+](=O)[O-])cc1OC
InChIInChI=1S/C13H15NO4S/c1-4-7-19-13-9-11(17-2)10(5-6-14(15)16)8-12(13)18-3/h4-6,8-9H,1,7H2,2-3H3
InChIKeyFFSAMKINOJLNLN-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.23
Rot. Bonds7

About 1,4-dimethoxy-2-(2-nitroethenyl)-5-prop-2-enylsulfanylbenzene

1,4-dimethoxy-2-(2-nitroethenyl)-5-prop-2-enylsulfanylbenzene (PubChem CID 71377951) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 1,4-dimethoxy-2-(2-nitroethenyl)-5-prop-2-enylsulfanylbenzene.

Molecular Properties

Compound Name1,4-dimethoxy-2-(2-nitroethenyl)-5-prop-2-enylsulfanylbenzene
PubChem CID71377951
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name1,4-dimethoxy-2-(2-nitroethenyl)-5-prop-2-enylsulfanylbenzene
SMILESC=CCSc1cc(OC)c(C=C[N+](=O)[O-])cc1OC
InChIInChI=1S/C13H15NO4S/c1-4-7-19-13-9-11(17-2)10(5-6-14(15)16)8-12(13)18-3/h4-6,8-9H,1,7H2,2-3H3
InChIKeyFFSAMKINOJLNLN-UHFFFAOYSA-N
XLogP3.23
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 1,4-dimethoxy-2-(2-nitroethenyl)-5-prop-2-enylsulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-dimethoxy-2-[(E)-2-nitroethenyl]benzaldehyde
CID 134890164
1-bromo-5-methoxy-4-[(E)-2-nitroethenyl]-2-(trifluoromethoxy)benzene
CID 172547200
2-methoxy-4-methyl-1-[(E)-2-nitroethenyl]benzene
CID 15128232
1-bromo-5-ethoxy-4-methoxy-2-[(E)-2-nitroethenyl]benzene
CID 6182368
4-bromo-1-methoxy-2-[(Z)-2-nitroethenyl]benzene
CID 92527994
2-(2,5-dimethoxy-4-prop-2-enylsulfanylphenyl)ethanamine
CID 12063256
2,5-dimethoxy-4-(2-methoxyethylsulfanyl)benzaldehyde
CID 44719533
6-methoxy-2,3-dimethyl-5-[(Z)-2-nitroethenyl]-1-benzofuran
CID 5383479
2-methoxy-1-(2-nitroethenyl)-4-(trifluoromethyl)benzene
CID 67165645
4-(3-fluoropropylsulfanyl)-2,5-dimethoxybenzaldehyde
CID 12063238
2,5-dimethoxy-4-pentylsulfanylbenzaldehyde
CID 11818038
1-bromo-4-methoxy-2-[(Z)-2-nitroethenyl]-5-phenylmethoxybenzene
CID 23888814

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethoxy-2-(2-nitroethenyl)-5-prop-2-enylsulfanylbenzene?
The IUPAC name of 1,4-dimethoxy-2-(2-nitroethenyl)-5-prop-2-enylsulfanylbenzene (CID 71377951) is 1,4-dimethoxy-2-(2-nitroethenyl)-5-prop-2-enylsulfanylbenzene.
What is the SMILES notation for 1,4-dimethoxy-2-(2-nitroethenyl)-5-prop-2-enylsulfanylbenzene?
The canonical SMILES for 1,4-dimethoxy-2-(2-nitroethenyl)-5-prop-2-enylsulfanylbenzene is C=CCSc1cc(OC)c(C=C[N+](=O)[O-])cc1OC.
What is the InChIKey of 1,4-dimethoxy-2-(2-nitroethenyl)-5-prop-2-enylsulfanylbenzene?
The InChIKey is FFSAMKINOJLNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-4-7-19-13-9-11(17-2)10(5-6-14(15)16)8-12(13)18-3/h4-6,8-9H,1,7H2,2-3H3.
What are the key properties of 1,4-dimethoxy-2-(2-nitroethenyl)-5-prop-2-enylsulfanylbenzene?
1,4-dimethoxy-2-(2-nitroethenyl)-5-prop-2-enylsulfanylbenzene has a molecular weight of 281.33 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethoxy-2-(2-nitroethenyl)-5-prop-2-enylsulfanylbenzene is sourced from PubChem (CID 71377951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).