3-cyanopropylsulfanylformic acid

C5H7NO2S — CID 87316509

IUPAC3-cyanopropylsulfanylformic acid
SMILESN#CCCCSC(=O)O
InChIInChI=1S/C5H7NO2S/c6-3-1-2-4-9-5(7)8/h1-2,4H2,(H,7,8)
InChIKeyABTYTJFKAXHTSG-UHFFFAOYSA-N
MW145.18 g/mol
LogP1.70
Rot. Bonds3

About 3-cyanopropylsulfanylformic acid

3-cyanopropylsulfanylformic acid (PubChem CID 87316509) has the molecular formula C5H7NO2S and a molecular weight of 145.18 g/mol. Its IUPAC name is 3-cyanopropylsulfanylformic acid.

Molecular Properties

Compound Name3-cyanopropylsulfanylformic acid
PubChem CID87316509
Molecular FormulaC5H7NO2S
Molecular Weight145.18 g/mol
Exact Mass145.02
IUPAC Name3-cyanopropylsulfanylformic acid
SMILESN#CCCCSC(=O)O
InChIInChI=1S/C5H7NO2S/c6-3-1-2-4-9-5(7)8/h1-2,4H2,(H,7,8)
InChIKeyABTYTJFKAXHTSG-UHFFFAOYSA-N
XLogP1.70
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyanopropylsulfanylformic acid?
The IUPAC name of 3-cyanopropylsulfanylformic acid (CID 87316509) is 3-cyanopropylsulfanylformic acid.
What is the SMILES notation for 3-cyanopropylsulfanylformic acid?
The canonical SMILES for 3-cyanopropylsulfanylformic acid is N#CCCCSC(=O)O.
What is the InChIKey of 3-cyanopropylsulfanylformic acid?
The InChIKey is ABTYTJFKAXHTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2S/c6-3-1-2-4-9-5(7)8/h1-2,4H2,(H,7,8).
What are the key properties of 3-cyanopropylsulfanylformic acid?
3-cyanopropylsulfanylformic acid has a molecular weight of 145.18 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropylsulfanylformic acid is sourced from PubChem (CID 87316509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).