4-cyanopentanethioic S-acid

C6H9NOS — CID 118621202

IUPAC4-cyanopentanethioic S-acid
SMILESCC(C#N)CCC(=O)S
InChIInChI=1S/C6H9NOS/c1-5(4-7)2-3-6(8)9/h5H,2-3H2,1H3,(H,8,9)
InChIKeyFZHDGGNAESDCFF-UHFFFAOYSA-N
MW143.21 g/mol
LogP1.38
Rot. Bonds3

About 4-cyanopentanethioic S-acid

4-cyanopentanethioic S-acid (PubChem CID 118621202) has the molecular formula C6H9NOS and a molecular weight of 143.21 g/mol. Its IUPAC name is 4-cyanopentanethioic S-acid.

Molecular Properties

Compound Name4-cyanopentanethioic S-acid
PubChem CID118621202
Molecular FormulaC6H9NOS
Molecular Weight143.21 g/mol
Exact Mass143.04
IUPAC Name4-cyanopentanethioic S-acid
SMILESCC(C#N)CCC(=O)S
InChIInChI=1S/C6H9NOS/c1-5(4-7)2-3-6(8)9/h5H,2-3H2,1H3,(H,8,9)
InChIKeyFZHDGGNAESDCFF-UHFFFAOYSA-N
XLogP1.38
TPSA40.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.21
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyanopentanethioic S-acid?
The IUPAC name of 4-cyanopentanethioic S-acid (CID 118621202) is 4-cyanopentanethioic S-acid.
What is the SMILES notation for 4-cyanopentanethioic S-acid?
The canonical SMILES for 4-cyanopentanethioic S-acid is CC(C#N)CCC(=O)S.
What is the InChIKey of 4-cyanopentanethioic S-acid?
The InChIKey is FZHDGGNAESDCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NOS/c1-5(4-7)2-3-6(8)9/h5H,2-3H2,1H3,(H,8,9).
What are the key properties of 4-cyanopentanethioic S-acid?
4-cyanopentanethioic S-acid has a molecular weight of 143.21 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanopentanethioic S-acid is sourced from PubChem (CID 118621202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).