4-cyanobutylsulfanylformic acid

C6H9NO2S — CID 87316570

IUPAC4-cyanobutylsulfanylformic acid
SMILESN#CCCCCSC(=O)O
InChIInChI=1S/C6H9NO2S/c7-4-2-1-3-5-10-6(8)9/h1-3,5H2,(H,8,9)
InChIKeyKAFYBJWWJSQRDZ-UHFFFAOYSA-N
MW159.21 g/mol
LogP2.09
Rot. Bonds4

About 4-cyanobutylsulfanylformic acid

4-cyanobutylsulfanylformic acid (PubChem CID 87316570) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 4-cyanobutylsulfanylformic acid.

Molecular Properties

Compound Name4-cyanobutylsulfanylformic acid
PubChem CID87316570
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name4-cyanobutylsulfanylformic acid
SMILESN#CCCCCSC(=O)O
InChIInChI=1S/C6H9NO2S/c7-4-2-1-3-5-10-6(8)9/h1-3,5H2,(H,8,9)
InChIKeyKAFYBJWWJSQRDZ-UHFFFAOYSA-N
XLogP2.09
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 52.09
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 4-cyanobutylsulfanylformic acid?
The IUPAC name of 4-cyanobutylsulfanylformic acid (CID 87316570) is 4-cyanobutylsulfanylformic acid.
What is the SMILES notation for 4-cyanobutylsulfanylformic acid?
The canonical SMILES for 4-cyanobutylsulfanylformic acid is N#CCCCCSC(=O)O.
What is the InChIKey of 4-cyanobutylsulfanylformic acid?
The InChIKey is KAFYBJWWJSQRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c7-4-2-1-3-5-10-6(8)9/h1-3,5H2,(H,8,9).
What are the key properties of 4-cyanobutylsulfanylformic acid?
4-cyanobutylsulfanylformic acid has a molecular weight of 159.21 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanobutylsulfanylformic acid is sourced from PubChem (CID 87316570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).