2-isothiocyanatopropanoic acid

C4H5NO2S — CID 53430545

IUPAC2-isothiocyanatopropanoic acid
SMILESCC(N=C=S)C(=O)O
InChIInChI=1S/C4H5NO2S/c1-3(4(6)7)5-2-8/h3H,1H3,(H,6,7)
InChIKeyVDIKPHZCRJKRBA-UHFFFAOYSA-N
MW131.16 g/mol
LogP0.56
Rot. Bonds2

About 2-isothiocyanatopropanoic acid

2-isothiocyanatopropanoic acid (PubChem CID 53430545) has the molecular formula C4H5NO2S and a molecular weight of 131.16 g/mol. Its IUPAC name is 2-isothiocyanatopropanoic acid.

Molecular Properties

Compound Name2-isothiocyanatopropanoic acid
PubChem CID53430545
Molecular FormulaC4H5NO2S
Molecular Weight131.16 g/mol
Exact Mass131.00
IUPAC Name2-isothiocyanatopropanoic acid
SMILESCC(N=C=S)C(=O)O
InChIInChI=1S/C4H5NO2S/c1-3(4(6)7)5-2-8/h3H,1H3,(H,6,7)
InChIKeyVDIKPHZCRJKRBA-UHFFFAOYSA-N
XLogP0.56
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.16
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(2S)-2-isothiocyanatopropanoic acid
CID 95479570
methyl (2R)-2-isothiocyanatopropanoate
CID 7131461
1-isothiocyanatoethyl acetate
CID 87196240
5-isothiocyanatohexanoic acid
CID 87482879
1-iodo-1-isothiocyanato-2-methylpropane
CID 88781498
methyl (2R)-2-isothiocyanato-3-methylbutanoate
CID 7160616
(2S)-2-(ethylideneamino)propanoic acid
CID 45086561
1-isothiocyanatoethanamine
CID 18704976
1-iodo-1-isothiocyanatoethane
CID 19069723
2-methylpropanoic acid
CID 173073412
2-diazenylpropanoic acid
CID 54345644
2-azidopropanoic acid
CID 14720889

Frequently Asked Questions

What is the IUPAC name of 2-isothiocyanatopropanoic acid?
The IUPAC name of 2-isothiocyanatopropanoic acid (CID 53430545) is 2-isothiocyanatopropanoic acid.
What is the SMILES notation for 2-isothiocyanatopropanoic acid?
The canonical SMILES for 2-isothiocyanatopropanoic acid is CC(N=C=S)C(=O)O.
What is the InChIKey of 2-isothiocyanatopropanoic acid?
The InChIKey is VDIKPHZCRJKRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2S/c1-3(4(6)7)5-2-8/h3H,1H3,(H,6,7).
What are the key properties of 2-isothiocyanatopropanoic acid?
2-isothiocyanatopropanoic acid has a molecular weight of 131.16 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanatopropanoic acid is sourced from PubChem (CID 53430545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).