1-S,7-S-diethyl heptanebis(thioate)

C11H20O2S2 — CID 12503046

IUPAC1-S,7-S-diethyl heptanebis(thioate)
SMILESCCSC(=O)CCCCCC(=O)SCC
InChIInChI=1S/C11H20O2S2/c1-3-14-10(12)8-6-5-7-9-11(13)15-4-2/h3-9H2,1-2H3
InChIKeyIXSQOLPKHNSXOS-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.50
Rot. Bonds8

About 1-S,7-S-diethyl heptanebis(thioate)

1-S,7-S-diethyl heptanebis(thioate) (PubChem CID 12503046) has the molecular formula C11H20O2S2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-S,7-S-diethyl heptanebis(thioate).

Molecular Properties

Compound Name1-S,7-S-diethyl heptanebis(thioate)
PubChem CID12503046
Molecular FormulaC11H20O2S2
Molecular Weight248.41 g/mol
Exact Mass248.09
IUPAC Name1-S,7-S-diethyl heptanebis(thioate)
SMILESCCSC(=O)CCCCCC(=O)SCC
InChIInChI=1S/C11H20O2S2/c1-3-14-10(12)8-6-5-7-9-11(13)15-4-2/h3-9H2,1-2H3
InChIKeyIXSQOLPKHNSXOS-UHFFFAOYSA-N
XLogP3.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-S,7-S-diethyl heptanebis(thioate)?
The IUPAC name of 1-S,7-S-diethyl heptanebis(thioate) (CID 12503046) is 1-S,7-S-diethyl heptanebis(thioate).
What is the SMILES notation for 1-S,7-S-diethyl heptanebis(thioate)?
The canonical SMILES for 1-S,7-S-diethyl heptanebis(thioate) is CCSC(=O)CCCCCC(=O)SCC.
What is the InChIKey of 1-S,7-S-diethyl heptanebis(thioate)?
The InChIKey is IXSQOLPKHNSXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S2/c1-3-14-10(12)8-6-5-7-9-11(13)15-4-2/h3-9H2,1-2H3.
What are the key properties of 1-S,7-S-diethyl heptanebis(thioate)?
1-S,7-S-diethyl heptanebis(thioate) has a molecular weight of 248.41 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S,7-S-diethyl heptanebis(thioate) is sourced from PubChem (CID 12503046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).