2-(3-cyanopropylsulfanyl)acetic acid

C6H9NO2S — CID 16769050

IUPAC2-(3-cyanopropylsulfanyl)acetic acid
SMILESN#CCCCSCC(=O)O
InChIInChI=1S/C6H9NO2S/c7-3-1-2-4-10-5-6(8)9/h1-2,4-5H2,(H,8,9)
InChIKeyVSTFKIPCDXSSCK-UHFFFAOYSA-N
MW159.21 g/mol
LogP1.11
Rot. Bonds5

About 2-(3-cyanopropylsulfanyl)acetic acid

2-(3-cyanopropylsulfanyl)acetic acid (PubChem CID 16769050) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 2-(3-cyanopropylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(3-cyanopropylsulfanyl)acetic acid
PubChem CID16769050
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name2-(3-cyanopropylsulfanyl)acetic acid
SMILESN#CCCCSCC(=O)O
InChIInChI=1S/C6H9NO2S/c7-3-1-2-4-10-5-6(8)9/h1-2,4-5H2,(H,8,9)
InChIKeyVSTFKIPCDXSSCK-UHFFFAOYSA-N
XLogP1.11
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(Cyanomethyl)sulfanyl]acetic acid
CID 12774323
2-((2-Cyanoethyl)sulfanyl)acetic acid
CID 55207942
2-(1-Cyanoethylsulfanyl)butanoic acid
CID 19078193
3-(2-Cyanoethylthio)propionic acid
CID 20525116
3-(Cyanomethylsulfanyl)propanoic acid
CID 24708056
2-(4-Cyanobutylsulfanyl)acetic acid
CID 43352225
4-(2-Cyanoethylsulfanyl)butanoic acid
CID 53829383
2-(1-Cyanoethylsulfanyl)acetic acid
CID 60625445
2-(1-Cyanopropylsulfanyl)acetic acid
CID 61696738
3-Cyanopropylsulfanylformic acid
CID 87316509
4-Cyanobutylsulfanylformic acid
CID 87316570
2-(2-Cyanopropan-2-ylsulfanyl)acetic acid
CID 91039109

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanopropylsulfanyl)acetic acid?
The IUPAC name of 2-(3-cyanopropylsulfanyl)acetic acid (CID 16769050) is 2-(3-cyanopropylsulfanyl)acetic acid.
What is the SMILES notation for 2-(3-cyanopropylsulfanyl)acetic acid?
The canonical SMILES for 2-(3-cyanopropylsulfanyl)acetic acid is N#CCCCSCC(=O)O.
What is the InChIKey of 2-(3-cyanopropylsulfanyl)acetic acid?
The InChIKey is VSTFKIPCDXSSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c7-3-1-2-4-10-5-6(8)9/h1-2,4-5H2,(H,8,9).
What are the key properties of 2-(3-cyanopropylsulfanyl)acetic acid?
2-(3-cyanopropylsulfanyl)acetic acid has a molecular weight of 159.21 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanopropylsulfanyl)acetic acid is sourced from PubChem (CID 16769050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).