4,6,6-trimethyl-3-methylidene-1,4-thiazepane 1,1-dioxide

C9H17NO2S — CID 163533328

IUPAC4,6,6-trimethyl-3-methylidene-1,4-thiazepane 1,1-dioxide
SMILESC=C1CS(=O)(=O)CC(C)(C)CN1C
InChIInChI=1S/C9H17NO2S/c1-8-5-13(11,12)7-9(2,3)6-10(8)4/h1,5-7H2,2-4H3
InChIKeyDUVIUJIAALMOHM-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.89
Rot. Bonds

About 4,6,6-trimethyl-3-methylidene-1,4-thiazepane 1,1-dioxide

4,6,6-trimethyl-3-methylidene-1,4-thiazepane 1,1-dioxide (PubChem CID 163533328) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 4,6,6-trimethyl-3-methylidene-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4,6,6-trimethyl-3-methylidene-1,4-thiazepane 1,1-dioxide
PubChem CID163533328
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name4,6,6-trimethyl-3-methylidene-1,4-thiazepane 1,1-dioxide
SMILESC=C1CS(=O)(=O)CC(C)(C)CN1C
InChIInChI=1S/C9H17NO2S/c1-8-5-13(11,12)7-9(2,3)6-10(8)4/h1,5-7H2,2-4H3
InChIKeyDUVIUJIAALMOHM-UHFFFAOYSA-N
XLogP0.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethyl-3-methylidene-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4,6,6-trimethyl-3-methylidene-1,4-thiazepane 1,1-dioxide (CID 163533328) is 4,6,6-trimethyl-3-methylidene-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4,6,6-trimethyl-3-methylidene-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4,6,6-trimethyl-3-methylidene-1,4-thiazepane 1,1-dioxide is C=C1CS(=O)(=O)CC(C)(C)CN1C.
What is the InChIKey of 4,6,6-trimethyl-3-methylidene-1,4-thiazepane 1,1-dioxide?
The InChIKey is DUVIUJIAALMOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-8-5-13(11,12)7-9(2,3)6-10(8)4/h1,5-7H2,2-4H3.
What are the key properties of 4,6,6-trimethyl-3-methylidene-1,4-thiazepane 1,1-dioxide?
4,6,6-trimethyl-3-methylidene-1,4-thiazepane 1,1-dioxide has a molecular weight of 203.31 g/mol, XLogP of 0.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-3-methylidene-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 163533328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).