1,2-diethoxy-4-isothiocyanatobenzene

C11H13NO2S — CID 42583511

IUPAC1,2-diethoxy-4-isothiocyanatobenzene
SMILESCCOc1ccc(N=C=S)cc1OCC
InChIInChI=1S/C11H13NO2S/c1-3-13-10-6-5-9(12-8-15)7-11(10)14-4-2/h5-7H,3-4H2,1-2H3
InChIKeyPLTVHLUAEIEQKO-UHFFFAOYSA-N
MW223.30 g/mol
LogP3.22
Rot. Bonds5

About 1,2-diethoxy-4-isothiocyanatobenzene

1,2-diethoxy-4-isothiocyanatobenzene (PubChem CID 42583511) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 1,2-diethoxy-4-isothiocyanatobenzene.

Molecular Properties

Compound Name1,2-diethoxy-4-isothiocyanatobenzene
PubChem CID42583511
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name1,2-diethoxy-4-isothiocyanatobenzene
SMILESCCOc1ccc(N=C=S)cc1OCC
InChIInChI=1S/C11H13NO2S/c1-3-13-10-6-5-9(12-8-15)7-11(10)14-4-2/h5-7H,3-4H2,1-2H3
InChIKeyPLTVHLUAEIEQKO-UHFFFAOYSA-N
XLogP3.22
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 53.22
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

5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline
CID 59167888
2-ethoxy-4-isocyanatobenzonitrile
CID 169353655
(1S)-1-(3,4-diethoxyphenyl)propan-1-ol
CID 82758130
(3,4-diethoxyphenyl)methylazanium
CID 7019296
4-(chloromethyl)-1,2-diethoxybenzene
CID 2434831
1,2-diethoxy-4-propylbenzene
CID 3995471
bis(3,4-diethoxyphenyl)methanone
CID 135325793
2-ethoxy-4-methoxy-1-(methoxymethoxy)benzene
CID 118066872
2-(3,4-diethoxyphenyl)-2-methylpropan-1-amine
CID 81020856
4-(1-chloro-2-ethylbutyl)-1,2-diethoxybenzene
CID 55199459
4-[(4-bromophenyl)diazenyl]-2-ethoxyaniline
CID 123923129
2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 7139432

Frequently Asked Questions

What is the IUPAC name of 1,2-diethoxy-4-isothiocyanatobenzene?
The IUPAC name of 1,2-diethoxy-4-isothiocyanatobenzene (CID 42583511) is 1,2-diethoxy-4-isothiocyanatobenzene.
What is the SMILES notation for 1,2-diethoxy-4-isothiocyanatobenzene?
The canonical SMILES for 1,2-diethoxy-4-isothiocyanatobenzene is CCOc1ccc(N=C=S)cc1OCC.
What is the InChIKey of 1,2-diethoxy-4-isothiocyanatobenzene?
The InChIKey is PLTVHLUAEIEQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-3-13-10-6-5-9(12-8-15)7-11(10)14-4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of 1,2-diethoxy-4-isothiocyanatobenzene?
1,2-diethoxy-4-isothiocyanatobenzene has a molecular weight of 223.30 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethoxy-4-isothiocyanatobenzene is sourced from PubChem (CID 42583511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).