1-ethyl-2-isothiocyanato-3,4-dimethoxybenzene

C11H13NO2S — CID 142641031

IUPAC1-ethyl-2-isothiocyanato-3,4-dimethoxybenzene
SMILESCCc1ccc(OC)c(OC)c1N=C=S
InChIInChI=1S/C11H13NO2S/c1-4-8-5-6-9(13-2)11(14-3)10(8)12-7-15/h5-6H,4H2,1-3H3
InChIKeySDIWZMWCKVRXPJ-UHFFFAOYSA-N
MW223.30 g/mol
LogP3.00
Rot. Bonds4

About 1-ethyl-2-isothiocyanato-3,4-dimethoxybenzene

1-ethyl-2-isothiocyanato-3,4-dimethoxybenzene (PubChem CID 142641031) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 1-ethyl-2-isothiocyanato-3,4-dimethoxybenzene.

Molecular Properties

Compound Name1-ethyl-2-isothiocyanato-3,4-dimethoxybenzene
PubChem CID142641031
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name1-ethyl-2-isothiocyanato-3,4-dimethoxybenzene
SMILESCCc1ccc(OC)c(OC)c1N=C=S
InChIInChI=1S/C11H13NO2S/c1-4-8-5-6-9(13-2)11(14-3)10(8)12-7-15/h5-6H,4H2,1-3H3
InChIKeySDIWZMWCKVRXPJ-UHFFFAOYSA-N
XLogP3.00
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3,4-dimethoxy-2-methylbenzene
CID 54293104
1-(6-ethyl-2,3-dimethoxyphenyl)-N-methoxymethanamine
CID 117323985
1-ethyl-2,4-dimethoxy-3-methylbenzene
CID 524865
2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117300980
2-(2-ethyl-3,4-dimethoxyphenyl)acetonitrile
CID 14346520
2-(2-chloro-6-isothiocyanato-3,4-dimethoxyphenyl)acetic acid
CID 19770776
4-chloro-1-ethyl-2-isothiocyanatobenzene
CID 54027163
1-ethyl-3-hydroxysulfanyl-2,4-dimethoxybenzene
CID 146288940
1-(2-chloro-3,4-dimethoxyphenyl)-N-ethoxymethanamine
CID 82710373
2-(6-ethyl-2,3-dimethoxyphenyl)-2-hydroxyacetic acid
CID 117352963
2-bromo-1-[[(S)-ethylsulfinyl]methyl]-3,4-dimethoxybenzene
CID 97056142
1-hept-3-ynyl-2,3,4-trimethoxybenzene
CID 83934109

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-isothiocyanato-3,4-dimethoxybenzene?
The IUPAC name of 1-ethyl-2-isothiocyanato-3,4-dimethoxybenzene (CID 142641031) is 1-ethyl-2-isothiocyanato-3,4-dimethoxybenzene.
What is the SMILES notation for 1-ethyl-2-isothiocyanato-3,4-dimethoxybenzene?
The canonical SMILES for 1-ethyl-2-isothiocyanato-3,4-dimethoxybenzene is CCc1ccc(OC)c(OC)c1N=C=S.
What is the InChIKey of 1-ethyl-2-isothiocyanato-3,4-dimethoxybenzene?
The InChIKey is SDIWZMWCKVRXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-4-8-5-6-9(13-2)11(14-3)10(8)12-7-15/h5-6H,4H2,1-3H3.
What are the key properties of 1-ethyl-2-isothiocyanato-3,4-dimethoxybenzene?
1-ethyl-2-isothiocyanato-3,4-dimethoxybenzene has a molecular weight of 223.30 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-isothiocyanato-3,4-dimethoxybenzene is sourced from PubChem (CID 142641031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).