pentanethioic S-acid

C5H9OS- — CID 176730498

IUPACpentanethioic S-acid
SMILES[CH2-]CCCC(=O)S
InChIInChI=1S/C5H9OS/c1-2-3-4-5(6)7/h1-4H2,(H,6,7)/q-1
InChIKeyWVRCWMGPTJPCSF-UHFFFAOYSA-N
MW117.19 g/mol
LogP1.45
Rot. Bonds3

About pentanethioic S-acid

pentanethioic S-acid (PubChem CID 176730498) has the molecular formula C5H9OS- and a molecular weight of 117.19 g/mol. Its IUPAC name is pentanethioic S-acid.

Molecular Properties

Compound Namepentanethioic S-acid
PubChem CID176730498
Molecular FormulaC5H9OS-
Molecular Weight117.19 g/mol
Exact Mass117.04
IUPAC Namepentanethioic S-acid
SMILES[CH2-]CCCC(=O)S
InChIInChI=1S/C5H9OS/c1-2-3-4-5(6)7/h1-4H2,(H,6,7)/q-1
InChIKeyWVRCWMGPTJPCSF-UHFFFAOYSA-N
XLogP1.45
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.19
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dodecanethioic S-acid
CID 146673238
4-hydroxybutanethioic S-acid
CID 21407745
3-hydroxypropanethioic S-acid;hydrate
CID 174291288
methane;pentadecanethioic S-acid
CID 174749462
tridecanoic acid
CID 176730497
8,8,8-trifluorooctanethioic S-acid
CID 123473867
4-isocyanatobutanethioic S-acid
CID 152506612
4-[acetyl(methyl)amino]butanethioic S-acid
CID 57184928
5,7-dioxo-7-sulfanylheptanoic acid
CID 88891580
bromozinc(1+);N,N-diethylpentanamide
CID 134897619
10-trimethoxysilyldecanethioic S-acid
CID 87672120
carbonothioic O,S-acid
CID 173160462

Frequently Asked Questions

What is the IUPAC name of pentanethioic S-acid?
The IUPAC name of pentanethioic S-acid (CID 176730498) is pentanethioic S-acid.
What is the SMILES notation for pentanethioic S-acid?
The canonical SMILES for pentanethioic S-acid is [CH2-]CCCC(=O)S.
What is the InChIKey of pentanethioic S-acid?
The InChIKey is WVRCWMGPTJPCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9OS/c1-2-3-4-5(6)7/h1-4H2,(H,6,7)/q-1.
What are the key properties of pentanethioic S-acid?
pentanethioic S-acid has a molecular weight of 117.19 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentanethioic S-acid is sourced from PubChem (CID 176730498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).