4-octylthiane 1,1-dioxide

C13H26O2S — CID 3049463

IUPAC4-octylthiane 1,1-dioxide
SMILESCCCCCCCCC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H26O2S/c1-2-3-4-5-6-7-8-13-9-11-16(14,15)12-10-13/h13H,2-12H2,1H3
InChIKeyUSHMEMWBBLJMFZ-UHFFFAOYSA-N
MW246.42 g/mol
LogP3.56
Rot. Bonds7

About 4-octylthiane 1,1-dioxide

4-octylthiane 1,1-dioxide (PubChem CID 3049463) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is 4-octylthiane 1,1-dioxide.

Molecular Properties

Compound Name4-octylthiane 1,1-dioxide
PubChem CID3049463
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Name4-octylthiane 1,1-dioxide
SMILESCCCCCCCCC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H26O2S/c1-2-3-4-5-6-7-8-13-9-11-16(14,15)12-10-13/h13H,2-12H2,1H3
InChIKeyUSHMEMWBBLJMFZ-UHFFFAOYSA-N
XLogP3.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-octylthiane 1,1-dioxide?
The IUPAC name of 4-octylthiane 1,1-dioxide (CID 3049463) is 4-octylthiane 1,1-dioxide.
What is the SMILES notation for 4-octylthiane 1,1-dioxide?
The canonical SMILES for 4-octylthiane 1,1-dioxide is CCCCCCCCC1CCS(=O)(=O)CC1.
What is the InChIKey of 4-octylthiane 1,1-dioxide?
The InChIKey is USHMEMWBBLJMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2S/c1-2-3-4-5-6-7-8-13-9-11-16(14,15)12-10-13/h13H,2-12H2,1H3.
What are the key properties of 4-octylthiane 1,1-dioxide?
4-octylthiane 1,1-dioxide has a molecular weight of 246.42 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octylthiane 1,1-dioxide is sourced from PubChem (CID 3049463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).