S-(3-sulfanylpropyl) 3-oxobutanethioate

C7H12O2S2 — CID 134972557

IUPACS-(3-sulfanylpropyl) 3-oxobutanethioate
SMILESCC(=O)CC(=O)SCCCS
InChIInChI=1S/C7H12O2S2/c1-6(8)5-7(9)11-4-2-3-10/h10H,2-5H2,1H3
InChIKeyXFGYYHWXSQZULX-UHFFFAOYSA-N
MW192.30 g/mol
LogP1.55
Rot. Bonds5

About S-(3-sulfanylpropyl) 3-oxobutanethioate

S-(3-sulfanylpropyl) 3-oxobutanethioate (PubChem CID 134972557) has the molecular formula C7H12O2S2 and a molecular weight of 192.30 g/mol. Its IUPAC name is S-(3-sulfanylpropyl) 3-oxobutanethioate.

Molecular Properties

Compound NameS-(3-sulfanylpropyl) 3-oxobutanethioate
PubChem CID134972557
Molecular FormulaC7H12O2S2
Molecular Weight192.30 g/mol
Exact Mass192.03
IUPAC NameS-(3-sulfanylpropyl) 3-oxobutanethioate
SMILESCC(=O)CC(=O)SCCCS
InChIInChI=1S/C7H12O2S2/c1-6(8)5-7(9)11-4-2-3-10/h10H,2-5H2,1H3
InChIKeyXFGYYHWXSQZULX-UHFFFAOYSA-N
XLogP1.55
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 S-(3-sulfanylpropyl) 3-oxobutanethioate?
The IUPAC name of S-(3-sulfanylpropyl) 3-oxobutanethioate (CID 134972557) is S-(3-sulfanylpropyl) 3-oxobutanethioate.
What is the SMILES notation for S-(3-sulfanylpropyl) 3-oxobutanethioate?
The canonical SMILES for S-(3-sulfanylpropyl) 3-oxobutanethioate is CC(=O)CC(=O)SCCCS.
What is the InChIKey of S-(3-sulfanylpropyl) 3-oxobutanethioate?
The InChIKey is XFGYYHWXSQZULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S2/c1-6(8)5-7(9)11-4-2-3-10/h10H,2-5H2,1H3.
What are the key properties of S-(3-sulfanylpropyl) 3-oxobutanethioate?
S-(3-sulfanylpropyl) 3-oxobutanethioate has a molecular weight of 192.30 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-sulfanylpropyl) 3-oxobutanethioate is sourced from PubChem (CID 134972557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).