2-isothiocyanatoethyl propanoate

C6H9NO2S — CID 134988420

IUPAC2-isothiocyanatoethyl propanoate
SMILESCCC(=O)OCCN=C=S
InChIInChI=1S/C6H9NO2S/c1-2-6(8)9-4-3-7-5-10/h2-4H2,1H3
InChIKeyFPFODBVJMIUSCF-UHFFFAOYSA-N
MW159.21 g/mol
LogP1.04
Rot. Bonds4

About 2-isothiocyanatoethyl propanoate

2-isothiocyanatoethyl propanoate (PubChem CID 134988420) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 2-isothiocyanatoethyl propanoate.

Molecular Properties

Compound Name2-isothiocyanatoethyl propanoate
PubChem CID134988420
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name2-isothiocyanatoethyl propanoate
SMILESCCC(=O)OCCN=C=S
InChIInChI=1S/C6H9NO2S/c1-2-6(8)9-4-3-7-5-10/h2-4H2,1H3
InChIKeyFPFODBVJMIUSCF-UHFFFAOYSA-N
XLogP1.04
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 51.04
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

Acetic acid, 2-isothiocyanato-, ethyl ester
CID 32202
Ethyl 2-isothiocyanatopropanoate
CID 142361
Ethyl 3-isothiocyanatopropionate
CID 526514
Isothiocyanic acid, butoxycarbonylmethyl ester
CID 42766
2-Isocyanatoethyl propionate
CID 134347
Acetic acid 2-isothiocyanatoethylester
CID 13552411
(2-Isothiocyanato-2-methylpropyl) propanoate
CID 13552415
2-Isothiocyanatoethyl butanoate
CID 134988263
2-Isothiocyanatoethyl 2-methylpropanoate
CID 134988358
2-Isothiocyanato-2-methylpropionic acid ethyl ester
CID 526508
Ethyl 2-isothiocyanatobutanoate
CID 311885
ethyl (2S)-2-isothiocyanatopropanoate
CID 7018178

Frequently Asked Questions

What is the IUPAC name of 2-isothiocyanatoethyl propanoate?
The IUPAC name of 2-isothiocyanatoethyl propanoate (CID 134988420) is 2-isothiocyanatoethyl propanoate.
What is the SMILES notation for 2-isothiocyanatoethyl propanoate?
The canonical SMILES for 2-isothiocyanatoethyl propanoate is CCC(=O)OCCN=C=S.
What is the InChIKey of 2-isothiocyanatoethyl propanoate?
The InChIKey is FPFODBVJMIUSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-2-6(8)9-4-3-7-5-10/h2-4H2,1H3.
What are the key properties of 2-isothiocyanatoethyl propanoate?
2-isothiocyanatoethyl propanoate has a molecular weight of 159.21 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanatoethyl propanoate is sourced from PubChem (CID 134988420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).