2,4,6-trimethylthiazepane 1,1-dioxide

C8H17NO2S — CID 137383285

IUPAC2,4,6-trimethylthiazepane 1,1-dioxide
SMILESCC1CC(C)CS(=O)(=O)N(C)C1
InChIInChI=1S/C8H17NO2S/c1-7-4-8(2)6-12(10,11)9(3)5-7/h7-8H,4-6H2,1-3H3
InChIKeyFPXSTIPHBTYWJQ-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.92
Rot. Bonds

About 2,4,6-trimethylthiazepane 1,1-dioxide

2,4,6-trimethylthiazepane 1,1-dioxide (PubChem CID 137383285) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 2,4,6-trimethylthiazepane 1,1-dioxide.

Molecular Properties

Compound Name2,4,6-trimethylthiazepane 1,1-dioxide
PubChem CID137383285
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name2,4,6-trimethylthiazepane 1,1-dioxide
SMILESCC1CC(C)CS(=O)(=O)N(C)C1
InChIInChI=1S/C8H17NO2S/c1-7-4-8(2)6-12(10,11)9(3)5-7/h7-8H,4-6H2,1-3H3
InChIKeyFPXSTIPHBTYWJQ-UHFFFAOYSA-N
XLogP0.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethylthiazepane 1,1-dioxide?
The IUPAC name of 2,4,6-trimethylthiazepane 1,1-dioxide (CID 137383285) is 2,4,6-trimethylthiazepane 1,1-dioxide.
What is the SMILES notation for 2,4,6-trimethylthiazepane 1,1-dioxide?
The canonical SMILES for 2,4,6-trimethylthiazepane 1,1-dioxide is CC1CC(C)CS(=O)(=O)N(C)C1.
What is the InChIKey of 2,4,6-trimethylthiazepane 1,1-dioxide?
The InChIKey is FPXSTIPHBTYWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-7-4-8(2)6-12(10,11)9(3)5-7/h7-8H,4-6H2,1-3H3.
What are the key properties of 2,4,6-trimethylthiazepane 1,1-dioxide?
2,4,6-trimethylthiazepane 1,1-dioxide has a molecular weight of 191.30 g/mol, XLogP of 0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethylthiazepane 1,1-dioxide is sourced from PubChem (CID 137383285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).