3-propylsulfinylpropanethioic S-acid

C6H12O2S2 — CID 20544814

IUPAC3-propylsulfinylpropanethioic S-acid
SMILESCCCS(=O)CCC(=O)S
InChIInChI=1S/C6H12O2S2/c1-2-4-10(8)5-3-6(7)9/h2-5H2,1H3,(H,7,9)
InChIKeyICDHNDMWNUOYBF-UHFFFAOYSA-N
MW180.29 g/mol
LogP0.99
Rot. Bonds5

About 3-propylsulfinylpropanethioic S-acid

3-propylsulfinylpropanethioic S-acid (PubChem CID 20544814) has the molecular formula C6H12O2S2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 3-propylsulfinylpropanethioic S-acid.

Molecular Properties

Compound Name3-propylsulfinylpropanethioic S-acid
PubChem CID20544814
Molecular FormulaC6H12O2S2
Molecular Weight180.29 g/mol
Exact Mass180.03
IUPAC Name3-propylsulfinylpropanethioic S-acid
SMILESCCCS(=O)CCC(=O)S
InChIInChI=1S/C6H12O2S2/c1-2-4-10(8)5-3-6(7)9/h2-5H2,1H3,(H,7,9)
InChIKeyICDHNDMWNUOYBF-UHFFFAOYSA-N
XLogP0.99
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 50.99
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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Related Compounds

platinum(2+);bis(1-propylsulfinylpropane);dichloride
CID 3082519
6-propylsulfinylhexan-2-one
CID 64640281
3-propan-2-ylsulfinylpropanethioic S-acid
CID 88749489
1-propylsulfinylbutane
CID 564183
1-(2-hydroxyethylsulfinyl)octadecane-3,6,9-trione
CID 18934385
methyl 3-butylsulfinylpropanoate
CID 61301796
3-[(S)-octylsulfinyl]propanamide
CID 98083877
methane;pentadecanethioic S-acid
CID 174749462
3-[(R)-propylsulfinyl]propan-1-amine
CID 88509307
3-propylsulfinylpropan-1-amine
CID 58684721
propanethioic S-acid
CID 87087684
ethane;3-[2-(methylamino)ethylsulfinyl]-N-propylpropanamide
CID 145373239

Frequently Asked Questions

What is the IUPAC name of 3-propylsulfinylpropanethioic S-acid?
The IUPAC name of 3-propylsulfinylpropanethioic S-acid (CID 20544814) is 3-propylsulfinylpropanethioic S-acid.
What is the SMILES notation for 3-propylsulfinylpropanethioic S-acid?
The canonical SMILES for 3-propylsulfinylpropanethioic S-acid is CCCS(=O)CCC(=O)S.
What is the InChIKey of 3-propylsulfinylpropanethioic S-acid?
The InChIKey is ICDHNDMWNUOYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S2/c1-2-4-10(8)5-3-6(7)9/h2-5H2,1H3,(H,7,9).
What are the key properties of 3-propylsulfinylpropanethioic S-acid?
3-propylsulfinylpropanethioic S-acid has a molecular weight of 180.29 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylsulfinylpropanethioic S-acid is sourced from PubChem (CID 20544814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).