3-oxo-3-(3-oxopropylsulfanyl)propane-1-thiolate

C6H9O2S2- — CID 5289078

IUPAC3-oxo-3-(3-oxopropylsulfanyl)propane-1-thiolate
SMILESO=CCCSC(=O)CC[S-]
InChIInChI=1S/C6H10O2S2/c7-3-1-5-10-6(8)2-4-9/h3,9H,1-2,4-5H2/p-1
InChIKeyLHLHVBHXBHTTIV-UHFFFAOYSA-M
MW177.27 g/mol
LogP0.77
Rot. Bonds5

About 3-oxo-3-(3-oxopropylsulfanyl)propane-1-thiolate

3-oxo-3-(3-oxopropylsulfanyl)propane-1-thiolate (PubChem CID 5289078) has the molecular formula C6H9O2S2- and a molecular weight of 177.27 g/mol. Its IUPAC name is 3-oxo-3-(3-oxopropylsulfanyl)propane-1-thiolate.

Molecular Properties

Compound Name3-oxo-3-(3-oxopropylsulfanyl)propane-1-thiolate
PubChem CID5289078
Molecular FormulaC6H9O2S2-
Molecular Weight177.27 g/mol
Exact Mass177.00
IUPAC Name3-oxo-3-(3-oxopropylsulfanyl)propane-1-thiolate
SMILESO=CCCSC(=O)CC[S-]
InChIInChI=1S/C6H10O2S2/c7-3-1-5-10-6(8)2-4-9/h3,9H,1-2,4-5H2/p-1
InChIKeyLHLHVBHXBHTTIV-UHFFFAOYSA-M
XLogP0.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(3-oxopropylsulfanyl)propane-1-thiolate?
The IUPAC name of 3-oxo-3-(3-oxopropylsulfanyl)propane-1-thiolate (CID 5289078) is 3-oxo-3-(3-oxopropylsulfanyl)propane-1-thiolate.
What is the SMILES notation for 3-oxo-3-(3-oxopropylsulfanyl)propane-1-thiolate?
The canonical SMILES for 3-oxo-3-(3-oxopropylsulfanyl)propane-1-thiolate is O=CCCSC(=O)CC[S-].
What is the InChIKey of 3-oxo-3-(3-oxopropylsulfanyl)propane-1-thiolate?
The InChIKey is LHLHVBHXBHTTIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O2S2/c7-3-1-5-10-6(8)2-4-9/h3,9H,1-2,4-5H2/p-1.
What are the key properties of 3-oxo-3-(3-oxopropylsulfanyl)propane-1-thiolate?
3-oxo-3-(3-oxopropylsulfanyl)propane-1-thiolate has a molecular weight of 177.27 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(3-oxopropylsulfanyl)propane-1-thiolate is sourced from PubChem (CID 5289078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).