4,4-dimethylthiepane 1,1-dioxide

C8H16O2S — CID 18723218

IUPAC4,4-dimethylthiepane 1,1-dioxide
SMILESCC1(C)CCCS(=O)(=O)CC1
InChIInChI=1S/C8H16O2S/c1-8(2)4-3-6-11(9,10)7-5-8/h3-7H2,1-2H3
InChIKeyUTLXYZBDGJGVTK-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.61
Rot. Bonds

About 4,4-dimethylthiepane 1,1-dioxide

4,4-dimethylthiepane 1,1-dioxide (PubChem CID 18723218) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 4,4-dimethylthiepane 1,1-dioxide.

Molecular Properties

Compound Name4,4-dimethylthiepane 1,1-dioxide
PubChem CID18723218
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name4,4-dimethylthiepane 1,1-dioxide
SMILESCC1(C)CCCS(=O)(=O)CC1
InChIInChI=1S/C8H16O2S/c1-8(2)4-3-6-11(9,10)7-5-8/h3-7H2,1-2H3
InChIKeyUTLXYZBDGJGVTK-UHFFFAOYSA-N
XLogP1.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylthiepane 1,1-dioxide?
The IUPAC name of 4,4-dimethylthiepane 1,1-dioxide (CID 18723218) is 4,4-dimethylthiepane 1,1-dioxide.
What is the SMILES notation for 4,4-dimethylthiepane 1,1-dioxide?
The canonical SMILES for 4,4-dimethylthiepane 1,1-dioxide is CC1(C)CCCS(=O)(=O)CC1.
What is the InChIKey of 4,4-dimethylthiepane 1,1-dioxide?
The InChIKey is UTLXYZBDGJGVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-8(2)4-3-6-11(9,10)7-5-8/h3-7H2,1-2H3.
What are the key properties of 4,4-dimethylthiepane 1,1-dioxide?
4,4-dimethylthiepane 1,1-dioxide has a molecular weight of 176.28 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylthiepane 1,1-dioxide is sourced from PubChem (CID 18723218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).