6-methyl-3-thiophen-2-yl-1,4-thiazepane 1,1-dioxide

C10H15NO2S2 — CID 66227089

IUPAC6-methyl-3-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
SMILESCC1CNC(c2cccs2)CS(=O)(=O)C1
InChIInChI=1S/C10H15NO2S2/c1-8-5-11-9(7-15(12,13)6-8)10-3-2-4-14-10/h2-4,8-9,11H,5-7H2,1H3
InChIKeyBBCVWUPVOIAFGO-UHFFFAOYSA-N
MW245.37 g/mol
LogP1.44
Rot. Bonds1

About 6-methyl-3-thiophen-2-yl-1,4-thiazepane 1,1-dioxide

6-methyl-3-thiophen-2-yl-1,4-thiazepane 1,1-dioxide (PubChem CID 66227089) has the molecular formula C10H15NO2S2 and a molecular weight of 245.37 g/mol. Its IUPAC name is 6-methyl-3-thiophen-2-yl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name6-methyl-3-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
PubChem CID66227089
Molecular FormulaC10H15NO2S2
Molecular Weight245.37 g/mol
Exact Mass245.05
IUPAC Name6-methyl-3-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
SMILESCC1CNC(c2cccs2)CS(=O)(=O)C1
InChIInChI=1S/C10H15NO2S2/c1-8-5-11-9(7-15(12,13)6-8)10-3-2-4-14-10/h2-4,8-9,11H,5-7H2,1H3
InChIKeyBBCVWUPVOIAFGO-UHFFFAOYSA-N
XLogP1.44
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 6-methyl-3-thiophen-2-yl-1,4-thiazepane 1,1-dioxide (CID 66227089) is 6-methyl-3-thiophen-2-yl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 6-methyl-3-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 6-methyl-3-thiophen-2-yl-1,4-thiazepane 1,1-dioxide is CC1CNC(c2cccs2)CS(=O)(=O)C1.
What is the InChIKey of 6-methyl-3-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The InChIKey is BBCVWUPVOIAFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S2/c1-8-5-11-9(7-15(12,13)6-8)10-3-2-4-14-10/h2-4,8-9,11H,5-7H2,1H3.
What are the key properties of 6-methyl-3-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
6-methyl-3-thiophen-2-yl-1,4-thiazepane 1,1-dioxide has a molecular weight of 245.37 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-thiophen-2-yl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 66227089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).