ethyl (2S)-2-isothiocyanatopropanoate

C6H9NO2S — CID 7018178

IUPACethyl (2S)-2-isothiocyanatopropanoate
SMILESCCOC(=O)[C@H](C)N=C=S
InChIInChI=1S/C6H9NO2S/c1-3-9-6(8)5(2)7-4-10/h5H,3H2,1-2H3/t5-/m0/s1
InChIKeyALJGYASQFZQQJX-YFKPBYRVSA-N
MW159.21 g/mol
LogP1.04
Rot. Bonds3

About ethyl (2S)-2-isothiocyanatopropanoate

ethyl (2S)-2-isothiocyanatopropanoate (PubChem CID 7018178) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is ethyl (2S)-2-isothiocyanatopropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-isothiocyanatopropanoate
PubChem CID7018178
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Nameethyl (2S)-2-isothiocyanatopropanoate
SMILESCCOC(=O)[C@H](C)N=C=S
InChIInChI=1S/C6H9NO2S/c1-3-9-6(8)5(2)7-4-10/h5H,3H2,1-2H3/t5-/m0/s1
InChIKeyALJGYASQFZQQJX-YFKPBYRVSA-N
XLogP1.04
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-isothiocyanatopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Acetic acid, 2-isothiocyanato-, ethyl ester
CID 32202
Ethyl 2-isothiocyanatopropanoate
CID 142361
Methyl 2-isothiocyanatopropanoate
CID 2733639
Ethyl 2-isocyanatopropionate
CID 550681
Isothiocyanic acid, butoxycarbonylmethyl ester
CID 42766
methyl (2S)-2-isothiocyanatopropanoate
CID 7131460
Methyl 2-isothiocyanatobutanoate
CID 2759913
methyl (2S)-2-isothiocyanatobutanoate
CID 7010425
methyl (2R)-2-isothiocyanatopropanoate
CID 7131461
Propanoic acid, 2-isocyanato-, ethyl ester, (2S)-
CID 7018874
methyl (2R)-2-isothiocyanatobutanoate
CID 7160610
Ethyl 2-isocyanopropanoate
CID 4571250

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-isothiocyanatopropanoate?
The IUPAC name of ethyl (2S)-2-isothiocyanatopropanoate (CID 7018178) is ethyl (2S)-2-isothiocyanatopropanoate.
What is the SMILES notation for ethyl (2S)-2-isothiocyanatopropanoate?
The canonical SMILES for ethyl (2S)-2-isothiocyanatopropanoate is CCOC(=O)[C@H](C)N=C=S.
What is the InChIKey of ethyl (2S)-2-isothiocyanatopropanoate?
The InChIKey is ALJGYASQFZQQJX-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-3-9-6(8)5(2)7-4-10/h5H,3H2,1-2H3/t5-/m0/s1.
What are the key properties of ethyl (2S)-2-isothiocyanatopropanoate?
ethyl (2S)-2-isothiocyanatopropanoate has a molecular weight of 159.21 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-isothiocyanatopropanoate is sourced from PubChem (CID 7018178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).