S-(3-oxopropyl) 3-sulfanylpropanethioate

C6H10O2S2 — CID 5289079

IUPACS-(3-oxopropyl) 3-sulfanylpropanethioate
SMILESO=CCCSC(=O)CCS
InChIInChI=1S/C6H10O2S2/c7-3-1-5-10-6(8)2-4-9/h3,9H,1-2,4-5H2
InChIKeyLHLHVBHXBHTTIV-UHFFFAOYSA-N
MW178.28 g/mol
LogP1.16
Rot. Bonds5

About S-(3-oxopropyl) 3-sulfanylpropanethioate

S-(3-oxopropyl) 3-sulfanylpropanethioate (PubChem CID 5289079) has the molecular formula C6H10O2S2 and a molecular weight of 178.28 g/mol. Its IUPAC name is S-(3-oxopropyl) 3-sulfanylpropanethioate.

Molecular Properties

Compound NameS-(3-oxopropyl) 3-sulfanylpropanethioate
PubChem CID5289079
Molecular FormulaC6H10O2S2
Molecular Weight178.28 g/mol
Exact Mass178.01
IUPAC NameS-(3-oxopropyl) 3-sulfanylpropanethioate
SMILESO=CCCSC(=O)CCS
InChIInChI=1S/C6H10O2S2/c7-3-1-5-10-6(8)2-4-9/h3,9H,1-2,4-5H2
InChIKeyLHLHVBHXBHTTIV-UHFFFAOYSA-N
XLogP1.16
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.16
H-Bond Donors ≤ 51
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(3-oxopropyl) 3-sulfanylpropanethioate?
The IUPAC name of S-(3-oxopropyl) 3-sulfanylpropanethioate (CID 5289079) is S-(3-oxopropyl) 3-sulfanylpropanethioate.
What is the SMILES notation for S-(3-oxopropyl) 3-sulfanylpropanethioate?
The canonical SMILES for S-(3-oxopropyl) 3-sulfanylpropanethioate is O=CCCSC(=O)CCS.
What is the InChIKey of S-(3-oxopropyl) 3-sulfanylpropanethioate?
The InChIKey is LHLHVBHXBHTTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S2/c7-3-1-5-10-6(8)2-4-9/h3,9H,1-2,4-5H2.
What are the key properties of S-(3-oxopropyl) 3-sulfanylpropanethioate?
S-(3-oxopropyl) 3-sulfanylpropanethioate has a molecular weight of 178.28 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-oxopropyl) 3-sulfanylpropanethioate is sourced from PubChem (CID 5289079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).