3-(2-methylfuran-3-yl)sulfanylazepan-2-one

C11H15NO2S — CID 86799316

IUPAC3-(2-methylfuran-3-yl)sulfanylazepan-2-one
SMILESCc1occc1SC1CCCCNC1=O
InChIInChI=1S/C11H15NO2S/c1-8-9(5-7-14-8)15-10-4-2-3-6-12-11(10)13/h5,7,10H,2-4,6H2,1H3,(H,12,13)
InChIKeyXUHMABKOWZVLPM-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.35
Rot. Bonds2

About 3-(2-methylfuran-3-yl)sulfanylazepan-2-one

3-(2-methylfuran-3-yl)sulfanylazepan-2-one (PubChem CID 86799316) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 3-(2-methylfuran-3-yl)sulfanylazepan-2-one.

Molecular Properties

Compound Name3-(2-methylfuran-3-yl)sulfanylazepan-2-one
PubChem CID86799316
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name3-(2-methylfuran-3-yl)sulfanylazepan-2-one
SMILESCc1occc1SC1CCCCNC1=O
InChIInChI=1S/C11H15NO2S/c1-8-9(5-7-14-8)15-10-4-2-3-6-12-11(10)13/h5,7,10H,2-4,6H2,1H3,(H,12,13)
InChIKeyXUHMABKOWZVLPM-UHFFFAOYSA-N
XLogP2.35
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylfuran-3-yl)sulfanylazepan-2-one?
The IUPAC name of 3-(2-methylfuran-3-yl)sulfanylazepan-2-one (CID 86799316) is 3-(2-methylfuran-3-yl)sulfanylazepan-2-one.
What is the SMILES notation for 3-(2-methylfuran-3-yl)sulfanylazepan-2-one?
The canonical SMILES for 3-(2-methylfuran-3-yl)sulfanylazepan-2-one is Cc1occc1SC1CCCCNC1=O.
What is the InChIKey of 3-(2-methylfuran-3-yl)sulfanylazepan-2-one?
The InChIKey is XUHMABKOWZVLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-8-9(5-7-14-8)15-10-4-2-3-6-12-11(10)13/h5,7,10H,2-4,6H2,1H3,(H,12,13).
What are the key properties of 3-(2-methylfuran-3-yl)sulfanylazepan-2-one?
3-(2-methylfuran-3-yl)sulfanylazepan-2-one has a molecular weight of 225.31 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylfuran-3-yl)sulfanylazepan-2-one is sourced from PubChem (CID 86799316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).