8-[(5-methylthiophen-2-yl)methyl]-1,4,8-oxadiazecan-5-one

C13H20N2O2S — CID 110200986

IUPAC8-[(5-methylthiophen-2-yl)methyl]-1,4,8-oxadiazecan-5-one
SMILESCc1ccc(CN2CCOCCNC(=O)CC2)s1
InChIInChI=1S/C13H20N2O2S/c1-11-2-3-12(18-11)10-15-6-4-13(16)14-5-8-17-9-7-15/h2-3H,4-10H2,1H3,(H,14,16)
InChIKeyFTCMHHWNBJJBGD-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.40
Rot. Bonds2

About 8-[(5-methylthiophen-2-yl)methyl]-1,4,8-oxadiazecan-5-one

8-[(5-methylthiophen-2-yl)methyl]-1,4,8-oxadiazecan-5-one (PubChem CID 110200986) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 8-[(5-methylthiophen-2-yl)methyl]-1,4,8-oxadiazecan-5-one.

Molecular Properties

Compound Name8-[(5-methylthiophen-2-yl)methyl]-1,4,8-oxadiazecan-5-one
PubChem CID110200986
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name8-[(5-methylthiophen-2-yl)methyl]-1,4,8-oxadiazecan-5-one
SMILESCc1ccc(CN2CCOCCNC(=O)CC2)s1
InChIInChI=1S/C13H20N2O2S/c1-11-2-3-12(18-11)10-15-6-4-13(16)14-5-8-17-9-7-15/h2-3H,4-10H2,1H3,(H,14,16)
InChIKeyFTCMHHWNBJJBGD-UHFFFAOYSA-N
XLogP1.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(5-methylthiophen-2-yl)methyl]-1,4,8-oxadiazecan-5-one?
The IUPAC name of 8-[(5-methylthiophen-2-yl)methyl]-1,4,8-oxadiazecan-5-one (CID 110200986) is 8-[(5-methylthiophen-2-yl)methyl]-1,4,8-oxadiazecan-5-one.
What is the SMILES notation for 8-[(5-methylthiophen-2-yl)methyl]-1,4,8-oxadiazecan-5-one?
The canonical SMILES for 8-[(5-methylthiophen-2-yl)methyl]-1,4,8-oxadiazecan-5-one is Cc1ccc(CN2CCOCCNC(=O)CC2)s1.
What is the InChIKey of 8-[(5-methylthiophen-2-yl)methyl]-1,4,8-oxadiazecan-5-one?
The InChIKey is FTCMHHWNBJJBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-11-2-3-12(18-11)10-15-6-4-13(16)14-5-8-17-9-7-15/h2-3H,4-10H2,1H3,(H,14,16).
What are the key properties of 8-[(5-methylthiophen-2-yl)methyl]-1,4,8-oxadiazecan-5-one?
8-[(5-methylthiophen-2-yl)methyl]-1,4,8-oxadiazecan-5-one has a molecular weight of 268.38 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-methylthiophen-2-yl)methyl]-1,4,8-oxadiazecan-5-one is sourced from PubChem (CID 110200986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).