2,2-dimethyl-4-(thiophen-2-ylmethyl)oxan-4-ol

C12H18O2S — CID 65149211

IUPAC2,2-dimethyl-4-(thiophen-2-ylmethyl)oxan-4-ol
SMILESCC1(C)CC(O)(Cc2cccs2)CCO1
InChIInChI=1S/C12H18O2S/c1-11(2)9-12(13,5-6-14-11)8-10-4-3-7-15-10/h3-4,7,13H,5-6,8-9H2,1-2H3
InChIKeyIQGPTBZYUFNHGK-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.61
Rot. Bonds2

About 2,2-dimethyl-4-(thiophen-2-ylmethyl)oxan-4-ol

2,2-dimethyl-4-(thiophen-2-ylmethyl)oxan-4-ol (PubChem CID 65149211) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 2,2-dimethyl-4-(thiophen-2-ylmethyl)oxan-4-ol.

Molecular Properties

Compound Name2,2-dimethyl-4-(thiophen-2-ylmethyl)oxan-4-ol
PubChem CID65149211
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name2,2-dimethyl-4-(thiophen-2-ylmethyl)oxan-4-ol
SMILESCC1(C)CC(O)(Cc2cccs2)CCO1
InChIInChI=1S/C12H18O2S/c1-11(2)9-12(13,5-6-14-11)8-10-4-3-7-15-10/h3-4,7,13H,5-6,8-9H2,1-2H3
InChIKeyIQGPTBZYUFNHGK-UHFFFAOYSA-N
XLogP2.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(4R)-4-hydroxy-2,2-dimethyloxan-4-yl]methyl-[(1R)-1-thiophen-2-ylethyl]azanium
CID 7473648
2-[(4R)-4-hydroxy-2,2-dimethyloxan-4-yl]ethyl-[(1S)-1-thiophen-2-ylethyl]azanium
CID 7083788
4-[(4-iodophenyl)methyl]-2,2-dimethyloxan-4-ol
CID 65478285
2-methyl-4-(thiophen-2-ylmethyl)oxan-4-ol
CID 65149523
4-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethyloxan-4-ol
CID 114012555
N-[2-[(4S)-2,2-dimethyl-4-propan-2-yloxan-4-yl]ethyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 7714420
4-[(thiophen-2-ylmethylamino)methyl]oxan-4-ol
CID 78928808
2,4-dimethyl-1-(thiophen-2-ylmethyl)cyclohexan-1-ol
CID 65154121
[4,4-dimethyl-1-(thiophen-2-ylmethyl)cyclohexyl]methanamine
CID 65390783
2-[[1-(chloromethyl)cyclobutyl]methyl]thiophene
CID 66036450
4-methyl-1-(thiophen-2-ylmethyl)cyclohex-2-en-1-ol
CID 165491706
2-propyl-1-(thiophen-2-ylmethyl)cyclopropan-1-ol
CID 79332130

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(thiophen-2-ylmethyl)oxan-4-ol?
The IUPAC name of 2,2-dimethyl-4-(thiophen-2-ylmethyl)oxan-4-ol (CID 65149211) is 2,2-dimethyl-4-(thiophen-2-ylmethyl)oxan-4-ol.
What is the SMILES notation for 2,2-dimethyl-4-(thiophen-2-ylmethyl)oxan-4-ol?
The canonical SMILES for 2,2-dimethyl-4-(thiophen-2-ylmethyl)oxan-4-ol is CC1(C)CC(O)(Cc2cccs2)CCO1.
What is the InChIKey of 2,2-dimethyl-4-(thiophen-2-ylmethyl)oxan-4-ol?
The InChIKey is IQGPTBZYUFNHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-11(2)9-12(13,5-6-14-11)8-10-4-3-7-15-10/h3-4,7,13H,5-6,8-9H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(thiophen-2-ylmethyl)oxan-4-ol?
2,2-dimethyl-4-(thiophen-2-ylmethyl)oxan-4-ol has a molecular weight of 226.34 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(thiophen-2-ylmethyl)oxan-4-ol is sourced from PubChem (CID 65149211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).