3-hydroxy-2-[(5-methylthiophen-2-yl)methyl]cyclohex-2-en-1-one

C12H14O2S — CID 10398641

IUPAC3-hydroxy-2-[(5-methylthiophen-2-yl)methyl]cyclohex-2-en-1-one
SMILESCc1ccc(CC2=C(O)CCCC2=O)s1
InChIInChI=1S/C12H14O2S/c1-8-5-6-9(15-8)7-10-11(13)3-2-4-12(10)14/h5-6,13H,2-4,7H2,1H3
InChIKeyCPQDEFQTGLXQDK-UHFFFAOYSA-N
MW222.31 g/mol
LogP3.16
Rot. Bonds2

About 3-hydroxy-2-[(5-methylthiophen-2-yl)methyl]cyclohex-2-en-1-one

3-hydroxy-2-[(5-methylthiophen-2-yl)methyl]cyclohex-2-en-1-one (PubChem CID 10398641) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 3-hydroxy-2-[(5-methylthiophen-2-yl)methyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(5-methylthiophen-2-yl)methyl]cyclohex-2-en-1-one
PubChem CID10398641
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name3-hydroxy-2-[(5-methylthiophen-2-yl)methyl]cyclohex-2-en-1-one
SMILESCc1ccc(CC2=C(O)CCCC2=O)s1
InChIInChI=1S/C12H14O2S/c1-8-5-6-9(15-8)7-10-11(13)3-2-4-12(10)14/h5-6,13H,2-4,7H2,1H3
InChIKeyCPQDEFQTGLXQDK-UHFFFAOYSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(5-methylthiophen-2-yl)methyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(5-methylthiophen-2-yl)methyl]cyclohex-2-en-1-one (CID 10398641) is 3-hydroxy-2-[(5-methylthiophen-2-yl)methyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(5-methylthiophen-2-yl)methyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(5-methylthiophen-2-yl)methyl]cyclohex-2-en-1-one is Cc1ccc(CC2=C(O)CCCC2=O)s1.
What is the InChIKey of 3-hydroxy-2-[(5-methylthiophen-2-yl)methyl]cyclohex-2-en-1-one?
The InChIKey is CPQDEFQTGLXQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-8-5-6-9(15-8)7-10-11(13)3-2-4-12(10)14/h5-6,13H,2-4,7H2,1H3.
What are the key properties of 3-hydroxy-2-[(5-methylthiophen-2-yl)methyl]cyclohex-2-en-1-one?
3-hydroxy-2-[(5-methylthiophen-2-yl)methyl]cyclohex-2-en-1-one has a molecular weight of 222.31 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(5-methylthiophen-2-yl)methyl]cyclohex-2-en-1-one is sourced from PubChem (CID 10398641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).