2-(2-isothiocyanatoethoxy)ethyl acetate

C7H11NO3S — CID 10535654

IUPAC2-(2-isothiocyanatoethoxy)ethyl acetate
SMILESCC(=O)OCCOCCN=C=S
InChIInChI=1S/C7H11NO3S/c1-7(9)11-5-4-10-3-2-8-6-12/h2-5H2,1H3
InChIKeyRSOZDKOERQTQKK-UHFFFAOYSA-N
MW189.24 g/mol
LogP0.67
Rot. Bonds6

About 2-(2-isothiocyanatoethoxy)ethyl acetate

2-(2-isothiocyanatoethoxy)ethyl acetate (PubChem CID 10535654) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 2-(2-isothiocyanatoethoxy)ethyl acetate.

Molecular Properties

Compound Name2-(2-isothiocyanatoethoxy)ethyl acetate
PubChem CID10535654
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name2-(2-isothiocyanatoethoxy)ethyl acetate
SMILESCC(=O)OCCOCCN=C=S
InChIInChI=1S/C7H11NO3S/c1-7(9)11-5-4-10-3-2-8-6-12/h2-5H2,1H3
InChIKeyRSOZDKOERQTQKK-UHFFFAOYSA-N
XLogP0.67
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Acetic acid, 2-isothiocyanato-, ethyl ester
CID 32202
Isothiocyanic acid, butoxycarbonylmethyl ester
CID 42766
Acetic acid 2-isothiocyanatoethylester
CID 13552411
2-(Isothiocyanatomethoxy)ethyl acetate
CID 21795098
2-Isothiocyanatoethyl butanoate
CID 134988263
2-Isothiocyanatoethyl 2-methylpropanoate
CID 134988358
2-Isothiocyanatoethyl propanoate
CID 134988420
Propyl 2-isothiocyanatoacetate
CID 21292258
Propan-2-yl N-(sulfanylidenemethylidene)glycinate
CID 21292262
1-Isothiocyanato-2-(2-methoxyethoxyl)ethane
CID 22101683
2-Methoxyethyl N-(sulfanylidenemethylidene)glycinate
CID 53675163
2-(1-Isothiocyanatoethoxy)ethyl acetate
CID 88292181

Frequently Asked Questions

What is the IUPAC name of 2-(2-isothiocyanatoethoxy)ethyl acetate?
The IUPAC name of 2-(2-isothiocyanatoethoxy)ethyl acetate (CID 10535654) is 2-(2-isothiocyanatoethoxy)ethyl acetate.
What is the SMILES notation for 2-(2-isothiocyanatoethoxy)ethyl acetate?
The canonical SMILES for 2-(2-isothiocyanatoethoxy)ethyl acetate is CC(=O)OCCOCCN=C=S.
What is the InChIKey of 2-(2-isothiocyanatoethoxy)ethyl acetate?
The InChIKey is RSOZDKOERQTQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-7(9)11-5-4-10-3-2-8-6-12/h2-5H2,1H3.
What are the key properties of 2-(2-isothiocyanatoethoxy)ethyl acetate?
2-(2-isothiocyanatoethoxy)ethyl acetate has a molecular weight of 189.24 g/mol, XLogP of 0.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isothiocyanatoethoxy)ethyl acetate is sourced from PubChem (CID 10535654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).