methyl (2S)-2-isothiocyanatopropanoate

C5H7NO2S — CID 7131460

IUPACmethyl (2S)-2-isothiocyanatopropanoate
SMILESCOC(=O)[C@H](C)N=C=S
InChIInChI=1S/C5H7NO2S/c1-4(6-3-9)5(7)8-2/h4H,1-2H3/t4-/m0/s1
InChIKeyLFRBLTIOKKCLSD-BYPYZUCNSA-N
MW145.18 g/mol
LogP0.65
Rot. Bonds2

About methyl (2S)-2-isothiocyanatopropanoate

methyl (2S)-2-isothiocyanatopropanoate (PubChem CID 7131460) has the molecular formula C5H7NO2S and a molecular weight of 145.18 g/mol. Its IUPAC name is methyl (2S)-2-isothiocyanatopropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-isothiocyanatopropanoate
PubChem CID7131460
Molecular FormulaC5H7NO2S
Molecular Weight145.18 g/mol
Exact Mass145.02
IUPAC Namemethyl (2S)-2-isothiocyanatopropanoate
SMILESCOC(=O)[C@H](C)N=C=S
InChIInChI=1S/C5H7NO2S/c1-4(6-3-9)5(7)8-2/h4H,1-2H3/t4-/m0/s1
InChIKeyLFRBLTIOKKCLSD-BYPYZUCNSA-N
XLogP0.65
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 50.65
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-isothiocyanatopropanoate?
The IUPAC name of methyl (2S)-2-isothiocyanatopropanoate (CID 7131460) is methyl (2S)-2-isothiocyanatopropanoate.
What is the SMILES notation for methyl (2S)-2-isothiocyanatopropanoate?
The canonical SMILES for methyl (2S)-2-isothiocyanatopropanoate is COC(=O)[C@H](C)N=C=S.
What is the InChIKey of methyl (2S)-2-isothiocyanatopropanoate?
The InChIKey is LFRBLTIOKKCLSD-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H7NO2S/c1-4(6-3-9)5(7)8-2/h4H,1-2H3/t4-/m0/s1.
What are the key properties of methyl (2S)-2-isothiocyanatopropanoate?
methyl (2S)-2-isothiocyanatopropanoate has a molecular weight of 145.18 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-isothiocyanatopropanoate is sourced from PubChem (CID 7131460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).