methyl (2R)-2-isothiocyanatopropanoate

C5H7NO2S — CID 7131461

IUPACmethyl (2R)-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-/m1/s1
InChIKeyLFRBLTIOKKCLSD-SCSAIBSYSA-N
MW145.18 g/mol
LogP0.65
Rot. Bonds2

About methyl (2R)-2-isothiocyanatopropanoate

methyl (2R)-2-isothiocyanatopropanoate (PubChem CID 7131461) has the molecular formula C5H7NO2S and a molecular weight of 145.18 g/mol. Its IUPAC name is methyl (2R)-2-isothiocyanatopropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-isothiocyanatopropanoate
PubChem CID7131461
Molecular FormulaC5H7NO2S
Molecular Weight145.18 g/mol
Exact Mass145.02
IUPAC Namemethyl (2R)-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-/m1/s1
InChIKeyLFRBLTIOKKCLSD-SCSAIBSYSA-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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Related Compounds

methyl (2R)-2-isothiocyanato-3-methylbutanoate
CID 7160616
(2S)-2-isothiocyanatopropanoic acid
CID 95479570
2-isothiocyanatopropanoic acid
CID 53430545
methyl (2S)-2-isothiocyanato-4-methylsulfanylbutanoate
CID 7129347
1-isothiocyanatoethyl acetate
CID 87196240
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-isothiocyanatopropanoate
CID 102452972
methyl 2-chloropropanoate;stannane
CID 173428193
methyl (2S)-3-hydroxy-2-isocyanatobutanoate
CID 88576640
1-isothiocyanatoethanamine
CID 18704976
methyl 2-aminopropanoate
CID 159707893
methyl 2-methylpropanoate;titanium
CID 174633551
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-isothiocyanatopropanoate?
The IUPAC name of methyl (2R)-2-isothiocyanatopropanoate (CID 7131461) is methyl (2R)-2-isothiocyanatopropanoate.
What is the SMILES notation for methyl (2R)-2-isothiocyanatopropanoate?
The canonical SMILES for methyl (2R)-2-isothiocyanatopropanoate is COC(=O)[C@@H](C)N=C=S.
What is the InChIKey of methyl (2R)-2-isothiocyanatopropanoate?
The InChIKey is LFRBLTIOKKCLSD-SCSAIBSYSA-N. The full InChI is InChI=1S/C5H7NO2S/c1-4(6-3-9)5(7)8-2/h4H,1-2H3/t4-/m1/s1.
What are the key properties of methyl (2R)-2-isothiocyanatopropanoate?
methyl (2R)-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 (2R)-2-isothiocyanatopropanoate is sourced from PubChem (CID 7131461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).