propylsulfanylmethanethioic S-acid

C4H8OS2 — CID 13063890

IUPACpropylsulfanylmethanethioic S-acid
SMILESCCCSC(=O)S
InChIInChI=1S/C4H8OS2/c1-2-3-7-4(5)6/h2-3H2,1H3,(H,5,6)
InChIKeyFFOOLSSZIUVKDK-UHFFFAOYSA-N
MW136.24 g/mol
LogP2.18
Rot. Bonds2

About propylsulfanylmethanethioic S-acid

propylsulfanylmethanethioic S-acid (PubChem CID 13063890) has the molecular formula C4H8OS2 and a molecular weight of 136.24 g/mol. Its IUPAC name is propylsulfanylmethanethioic S-acid.

Molecular Properties

Compound Namepropylsulfanylmethanethioic S-acid
PubChem CID13063890
Molecular FormulaC4H8OS2
Molecular Weight136.24 g/mol
Exact Mass136.00
IUPAC Namepropylsulfanylmethanethioic S-acid
SMILESCCCSC(=O)S
InChIInChI=1S/C4H8OS2/c1-2-3-7-4(5)6/h2-3H2,1H3,(H,5,6)
InChIKeyFFOOLSSZIUVKDK-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 52.18
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 propylsulfanylmethanethioic S-acid?
The IUPAC name of propylsulfanylmethanethioic S-acid (CID 13063890) is propylsulfanylmethanethioic S-acid.
What is the SMILES notation for propylsulfanylmethanethioic S-acid?
The canonical SMILES for propylsulfanylmethanethioic S-acid is CCCSC(=O)S.
What is the InChIKey of propylsulfanylmethanethioic S-acid?
The InChIKey is FFOOLSSZIUVKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS2/c1-2-3-7-4(5)6/h2-3H2,1H3,(H,5,6).
What are the key properties of propylsulfanylmethanethioic S-acid?
propylsulfanylmethanethioic S-acid has a molecular weight of 136.24 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propylsulfanylmethanethioic S-acid is sourced from PubChem (CID 13063890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).