5-ethylsulfanyl-1,3-dimethoxy-2-(2-nitroprop-1-enyl)benzene

C13H17NO4S — CID 57361534

IUPAC5-ethylsulfanyl-1,3-dimethoxy-2-(2-nitroprop-1-enyl)benzene
SMILESCCSc1cc(OC)c(C=C(C)[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C13H17NO4S/c1-5-19-10-7-12(17-3)11(13(8-10)18-4)6-9(2)14(15)16/h6-8H,5H2,1-4H3
InChIKeyRAIRYOMGYAOICJ-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.45
Rot. Bonds6

About 5-ethylsulfanyl-1,3-dimethoxy-2-(2-nitroprop-1-enyl)benzene

5-ethylsulfanyl-1,3-dimethoxy-2-(2-nitroprop-1-enyl)benzene (PubChem CID 57361534) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-ethylsulfanyl-1,3-dimethoxy-2-(2-nitroprop-1-enyl)benzene.

Molecular Properties

Compound Name5-ethylsulfanyl-1,3-dimethoxy-2-(2-nitroprop-1-enyl)benzene
PubChem CID57361534
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name5-ethylsulfanyl-1,3-dimethoxy-2-(2-nitroprop-1-enyl)benzene
SMILESCCSc1cc(OC)c(C=C(C)[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C13H17NO4S/c1-5-19-10-7-12(17-3)11(13(8-10)18-4)6-9(2)14(15)16/h6-8H,5H2,1-4H3
InChIKeyRAIRYOMGYAOICJ-UHFFFAOYSA-N
XLogP3.45
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-bromo-4,5-dimethoxy-2-[(E)-2-nitroprop-1-enyl]benzene
CID 6150063
2-ethoxy-1-methoxy-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 5375208
2,4-dimethoxy-1-[(Z)-2-nitroprop-1-enyl]benzene
CID 5374508
1,4-dimethoxy-2-(2-nitroprop-1-enyl)-5-pentylbenzene
CID 154270012
1,2,5-trimethoxy-3-(2-nitroprop-1-enyl)benzene
CID 620061
1,3-dimethoxy-5-(2-nitroprop-1-enyl)-2-propan-2-yloxybenzene
CID 86212882
2-bromo-6-methoxy-4-[(E)-2-nitroprop-1-enyl]phenol
CID 5290152
1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene
CID 6537121
[2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate
CID 4223737
1,3,5-trimethoxy-2-(4-methyl-2-nitropent-1-enyl)benzene
CID 76949337
2-methoxy-4-[(Z)-2-nitroprop-1-enyl]-1-propan-2-yloxybenzene
CID 55016683
1-bromo-2,5-dimethoxy-4-(2-nitrobut-1-enyl)benzene
CID 174223066

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-1,3-dimethoxy-2-(2-nitroprop-1-enyl)benzene?
The IUPAC name of 5-ethylsulfanyl-1,3-dimethoxy-2-(2-nitroprop-1-enyl)benzene (CID 57361534) is 5-ethylsulfanyl-1,3-dimethoxy-2-(2-nitroprop-1-enyl)benzene.
What is the SMILES notation for 5-ethylsulfanyl-1,3-dimethoxy-2-(2-nitroprop-1-enyl)benzene?
The canonical SMILES for 5-ethylsulfanyl-1,3-dimethoxy-2-(2-nitroprop-1-enyl)benzene is CCSc1cc(OC)c(C=C(C)[N+](=O)[O-])c(OC)c1.
What is the InChIKey of 5-ethylsulfanyl-1,3-dimethoxy-2-(2-nitroprop-1-enyl)benzene?
The InChIKey is RAIRYOMGYAOICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-5-19-10-7-12(17-3)11(13(8-10)18-4)6-9(2)14(15)16/h6-8H,5H2,1-4H3.
What are the key properties of 5-ethylsulfanyl-1,3-dimethoxy-2-(2-nitroprop-1-enyl)benzene?
5-ethylsulfanyl-1,3-dimethoxy-2-(2-nitroprop-1-enyl)benzene has a molecular weight of 283.35 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-1,3-dimethoxy-2-(2-nitroprop-1-enyl)benzene is sourced from PubChem (CID 57361534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).