2-isothiocyanatoethyl butanoate

C7H11NO2S — CID 134988263

IUPAC2-isothiocyanatoethyl butanoate
SMILESCCCC(=O)OCCN=C=S
InChIInChI=1S/C7H11NO2S/c1-2-3-7(9)10-5-4-8-6-11/h2-5H2,1H3
InChIKeyGVEWJRWOZKXHCO-UHFFFAOYSA-N
MW173.24 g/mol
LogP1.43
Rot. Bonds5

About 2-isothiocyanatoethyl butanoate

2-isothiocyanatoethyl butanoate (PubChem CID 134988263) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 2-isothiocyanatoethyl butanoate.

Molecular Properties

Compound Name2-isothiocyanatoethyl butanoate
PubChem CID134988263
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name2-isothiocyanatoethyl butanoate
SMILESCCCC(=O)OCCN=C=S
InChIInChI=1S/C7H11NO2S/c1-2-3-7(9)10-5-4-8-6-11/h2-5H2,1H3
InChIKeyGVEWJRWOZKXHCO-UHFFFAOYSA-N
XLogP1.43
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Butanoic acid, 4-isothiocyanato-, ethyl ester
CID 123372
Ethyl 2-isothiocyanatopropanoate
CID 142361
Ethyl 3-isothiocyanatopropionate
CID 526514
Ethyl 3-isothiocyanatobutanoate
CID 559293
Isothiocyanic acid, butoxycarbonylmethyl ester
CID 42766
Methyl 2-isothiocyanatobutanoate
CID 2759913
methyl (2S)-2-isothiocyanatobutanoate
CID 7010425
Acetic acid 2-isothiocyanatoethylester
CID 13552411
methyl (2R)-2-isothiocyanatobutanoate
CID 7160610
2-Isothiocyanato-2-methylpropyl butanoate
CID 13552416
2-Isothiocyanatoethyl 2-methylpropanoate
CID 134988358
2-Isothiocyanatoethyl propanoate
CID 134988420

Frequently Asked Questions

What is the IUPAC name of 2-isothiocyanatoethyl butanoate?
The IUPAC name of 2-isothiocyanatoethyl butanoate (CID 134988263) is 2-isothiocyanatoethyl butanoate.
What is the SMILES notation for 2-isothiocyanatoethyl butanoate?
The canonical SMILES for 2-isothiocyanatoethyl butanoate is CCCC(=O)OCCN=C=S.
What is the InChIKey of 2-isothiocyanatoethyl butanoate?
The InChIKey is GVEWJRWOZKXHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-2-3-7(9)10-5-4-8-6-11/h2-5H2,1H3.
What are the key properties of 2-isothiocyanatoethyl butanoate?
2-isothiocyanatoethyl butanoate has a molecular weight of 173.24 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanatoethyl butanoate is sourced from PubChem (CID 134988263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).