1-(1-ethoxyethoxy)-4-(isothiocyanatomethyl)-2-methoxybenzene

C13H17NO3S — CID 10754314

IUPAC1-(1-ethoxyethoxy)-4-(isothiocyanatomethyl)-2-methoxybenzene
SMILESCCOC(C)Oc1ccc(CN=C=S)cc1OC
InChIInChI=1S/C13H17NO3S/c1-4-16-10(2)17-12-6-5-11(8-14-9-18)7-13(12)15-3/h5-7,10H,4,8H2,1-3H3
InChIKeyJNHGAWVAFXATDC-UHFFFAOYSA-N
MW267.35 g/mol
LogP3.06
Rot. Bonds7

About 1-(1-ethoxyethoxy)-4-(isothiocyanatomethyl)-2-methoxybenzene

1-(1-ethoxyethoxy)-4-(isothiocyanatomethyl)-2-methoxybenzene (PubChem CID 10754314) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-(1-ethoxyethoxy)-4-(isothiocyanatomethyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-(1-ethoxyethoxy)-4-(isothiocyanatomethyl)-2-methoxybenzene
PubChem CID10754314
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name1-(1-ethoxyethoxy)-4-(isothiocyanatomethyl)-2-methoxybenzene
SMILESCCOC(C)Oc1ccc(CN=C=S)cc1OC
InChIInChI=1S/C13H17NO3S/c1-4-16-10(2)17-12-6-5-11(8-14-9-18)7-13(12)15-3/h5-7,10H,4,8H2,1-3H3
InChIKeyJNHGAWVAFXATDC-UHFFFAOYSA-N
XLogP3.06
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(azidomethyl)-1-[ethoxy(methoxy)methoxy]-2-methoxybenzene
CID 91622888
4-(isocyanatomethyl)-2-methoxy-1-(methoxymethoxy)benzene
CID 22507326
4-(isocyanatomethyl)-1-methoxy-2-propan-2-ylbenzene
CID 82283009
4-(3,3-diethoxypropyl)-1,2-dimethoxybenzene
CID 16637893
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
4-(1-ethoxyethoxy)-5-iodo-2-methoxyphenol
CID 166892200
(2S)-2-(4-ethyl-2-methoxyphenoxy)propanoic acid
CID 107663541
2-(4-ethyl-2-methoxyphenoxy)pentan-3-ol
CID 107667812
2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine
CID 110893217
1,2-dimethoxy-4-[2-(2-methoxyphenoxy)propyl]benzene
CID 57481807
1-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]methanamine
CID 30611503
1-(3,4-dimethoxyphenyl)-3-methylpentan-2-ol
CID 63018781

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxyethoxy)-4-(isothiocyanatomethyl)-2-methoxybenzene?
The IUPAC name of 1-(1-ethoxyethoxy)-4-(isothiocyanatomethyl)-2-methoxybenzene (CID 10754314) is 1-(1-ethoxyethoxy)-4-(isothiocyanatomethyl)-2-methoxybenzene.
What is the SMILES notation for 1-(1-ethoxyethoxy)-4-(isothiocyanatomethyl)-2-methoxybenzene?
The canonical SMILES for 1-(1-ethoxyethoxy)-4-(isothiocyanatomethyl)-2-methoxybenzene is CCOC(C)Oc1ccc(CN=C=S)cc1OC.
What is the InChIKey of 1-(1-ethoxyethoxy)-4-(isothiocyanatomethyl)-2-methoxybenzene?
The InChIKey is JNHGAWVAFXATDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-4-16-10(2)17-12-6-5-11(8-14-9-18)7-13(12)15-3/h5-7,10H,4,8H2,1-3H3.
What are the key properties of 1-(1-ethoxyethoxy)-4-(isothiocyanatomethyl)-2-methoxybenzene?
1-(1-ethoxyethoxy)-4-(isothiocyanatomethyl)-2-methoxybenzene has a molecular weight of 267.35 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxyethoxy)-4-(isothiocyanatomethyl)-2-methoxybenzene is sourced from PubChem (CID 10754314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).