3-(2,5-dimethylfuran-3-yl)-5-methyl-1,4-thiazepane 1-oxide

C12H19NO2S — CID 66234893

IUPAC3-(2,5-dimethylfuran-3-yl)-5-methyl-1,4-thiazepane 1-oxide
SMILESCc1cc(C2CS(=O)CCC(C)N2)c(C)o1
InChIInChI=1S/C12H19NO2S/c1-8-4-5-16(14)7-12(13-8)11-6-9(2)15-10(11)3/h6,8,12-13H,4-5,7H2,1-3H3
InChIKeyHLMOAMBANARPNA-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.07
Rot. Bonds1

About 3-(2,5-dimethylfuran-3-yl)-5-methyl-1,4-thiazepane 1-oxide

3-(2,5-dimethylfuran-3-yl)-5-methyl-1,4-thiazepane 1-oxide (PubChem CID 66234893) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-(2,5-dimethylfuran-3-yl)-5-methyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name3-(2,5-dimethylfuran-3-yl)-5-methyl-1,4-thiazepane 1-oxide
PubChem CID66234893
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-(2,5-dimethylfuran-3-yl)-5-methyl-1,4-thiazepane 1-oxide
SMILESCc1cc(C2CS(=O)CCC(C)N2)c(C)o1
InChIInChI=1S/C12H19NO2S/c1-8-4-5-16(14)7-12(13-8)11-6-9(2)15-10(11)3/h6,8,12-13H,4-5,7H2,1-3H3
InChIKeyHLMOAMBANARPNA-UHFFFAOYSA-N
XLogP2.07
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylfuran-3-yl)-5-methyl-1,4-thiazepane 1-oxide?
The IUPAC name of 3-(2,5-dimethylfuran-3-yl)-5-methyl-1,4-thiazepane 1-oxide (CID 66234893) is 3-(2,5-dimethylfuran-3-yl)-5-methyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 3-(2,5-dimethylfuran-3-yl)-5-methyl-1,4-thiazepane 1-oxide?
The canonical SMILES for 3-(2,5-dimethylfuran-3-yl)-5-methyl-1,4-thiazepane 1-oxide is Cc1cc(C2CS(=O)CCC(C)N2)c(C)o1.
What is the InChIKey of 3-(2,5-dimethylfuran-3-yl)-5-methyl-1,4-thiazepane 1-oxide?
The InChIKey is HLMOAMBANARPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-8-4-5-16(14)7-12(13-8)11-6-9(2)15-10(11)3/h6,8,12-13H,4-5,7H2,1-3H3.
What are the key properties of 3-(2,5-dimethylfuran-3-yl)-5-methyl-1,4-thiazepane 1-oxide?
3-(2,5-dimethylfuran-3-yl)-5-methyl-1,4-thiazepane 1-oxide has a molecular weight of 241.36 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylfuran-3-yl)-5-methyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 66234893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).