2-ethyl-2-methyl-4-(3-methylthiophen-2-yl)oxan-4-ol

C13H20O2S — CID 79991077

IUPAC2-ethyl-2-methyl-4-(3-methylthiophen-2-yl)oxan-4-ol
SMILESCCC1(C)CC(O)(c2sccc2C)CCO1
InChIInChI=1S/C13H20O2S/c1-4-12(3)9-13(14,6-7-15-12)11-10(2)5-8-16-11/h5,8,14H,4,6-7,9H2,1-3H3
InChIKeyJPEWNYBEKCLBSC-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.22
Rot. Bonds2

About 2-ethyl-2-methyl-4-(3-methylthiophen-2-yl)oxan-4-ol

2-ethyl-2-methyl-4-(3-methylthiophen-2-yl)oxan-4-ol (PubChem CID 79991077) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 2-ethyl-2-methyl-4-(3-methylthiophen-2-yl)oxan-4-ol.

Molecular Properties

Compound Name2-ethyl-2-methyl-4-(3-methylthiophen-2-yl)oxan-4-ol
PubChem CID79991077
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name2-ethyl-2-methyl-4-(3-methylthiophen-2-yl)oxan-4-ol
SMILESCCC1(C)CC(O)(c2sccc2C)CCO1
InChIInChI=1S/C13H20O2S/c1-4-12(3)9-13(14,6-7-15-12)11-10(2)5-8-16-11/h5,8,14H,4,6-7,9H2,1-3H3
InChIKeyJPEWNYBEKCLBSC-UHFFFAOYSA-N
XLogP3.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methyl-4-(3-methylthiophen-2-yl)oxan-4-ol?
The IUPAC name of 2-ethyl-2-methyl-4-(3-methylthiophen-2-yl)oxan-4-ol (CID 79991077) is 2-ethyl-2-methyl-4-(3-methylthiophen-2-yl)oxan-4-ol.
What is the SMILES notation for 2-ethyl-2-methyl-4-(3-methylthiophen-2-yl)oxan-4-ol?
The canonical SMILES for 2-ethyl-2-methyl-4-(3-methylthiophen-2-yl)oxan-4-ol is CCC1(C)CC(O)(c2sccc2C)CCO1.
What is the InChIKey of 2-ethyl-2-methyl-4-(3-methylthiophen-2-yl)oxan-4-ol?
The InChIKey is JPEWNYBEKCLBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-4-12(3)9-13(14,6-7-15-12)11-10(2)5-8-16-11/h5,8,14H,4,6-7,9H2,1-3H3.
What are the key properties of 2-ethyl-2-methyl-4-(3-methylthiophen-2-yl)oxan-4-ol?
2-ethyl-2-methyl-4-(3-methylthiophen-2-yl)oxan-4-ol has a molecular weight of 240.37 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methyl-4-(3-methylthiophen-2-yl)oxan-4-ol is sourced from PubChem (CID 79991077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).