5,5-dimethyl-1-thiophen-2-ylhexane-3,4-diol

C12H20O2S — CID 103457143

IUPAC5,5-dimethyl-1-thiophen-2-ylhexane-3,4-diol
SMILESCC(C)(C)C(O)C(O)CCc1cccs1
InChIInChI=1S/C12H20O2S/c1-12(2,3)11(14)10(13)7-6-9-5-4-8-15-9/h4-5,8,10-11,13-14H,6-7H2,1-3H3
InChIKeyGVCPSIWILGUFAW-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.45
Rot. Bonds4

About 5,5-dimethyl-1-thiophen-2-ylhexane-3,4-diol

5,5-dimethyl-1-thiophen-2-ylhexane-3,4-diol (PubChem CID 103457143) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 5,5-dimethyl-1-thiophen-2-ylhexane-3,4-diol.

Molecular Properties

Compound Name5,5-dimethyl-1-thiophen-2-ylhexane-3,4-diol
PubChem CID103457143
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name5,5-dimethyl-1-thiophen-2-ylhexane-3,4-diol
SMILESCC(C)(C)C(O)C(O)CCc1cccs1
InChIInChI=1S/C12H20O2S/c1-12(2,3)11(14)10(13)7-6-9-5-4-8-15-9/h4-5,8,10-11,13-14H,6-7H2,1-3H3
InChIKeyGVCPSIWILGUFAW-UHFFFAOYSA-N
XLogP2.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-1-thiophen-2-ylhexan-3-ol
CID 65148531
5,6,6-trimethyl-1-thiophen-2-ylheptan-3-ol
CID 115800483
4-(aminomethyl)-5-methyl-1-thiophen-2-ylhexan-3-ol
CID 107443143
2-methyl-6-thiophen-2-ylhexan-3-ol
CID 63774630
4-phenyl-1-thiophen-2-ylpentan-3-ol
CID 65149511
5-methyl-1-thiophen-2-ylheptan-3-ol
CID 115800369
4-ethyl-4-methoxy-1-thiophen-2-ylhexan-3-ol
CID 116752710
1-(1-methylimidazol-4-yl)-3-thiophen-2-ylpropan-1-ol
CID 107978387
4-ethoxy-4-ethyl-1-thiophen-2-ylhexan-3-ol
CID 116752420
4-ethyl-4-phenyl-1-thiophen-2-ylhexan-3-ol
CID 63773505
1-(1-ethylcyclopentyl)-3-thiophen-2-ylpropan-1-ol
CID 115800364
3,3-dimethyl-1-thiophen-2-ylbutane-1,2-diol
CID 103457313

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-thiophen-2-ylhexane-3,4-diol?
The IUPAC name of 5,5-dimethyl-1-thiophen-2-ylhexane-3,4-diol (CID 103457143) is 5,5-dimethyl-1-thiophen-2-ylhexane-3,4-diol.
What is the SMILES notation for 5,5-dimethyl-1-thiophen-2-ylhexane-3,4-diol?
The canonical SMILES for 5,5-dimethyl-1-thiophen-2-ylhexane-3,4-diol is CC(C)(C)C(O)C(O)CCc1cccs1.
What is the InChIKey of 5,5-dimethyl-1-thiophen-2-ylhexane-3,4-diol?
The InChIKey is GVCPSIWILGUFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-12(2,3)11(14)10(13)7-6-9-5-4-8-15-9/h4-5,8,10-11,13-14H,6-7H2,1-3H3.
What are the key properties of 5,5-dimethyl-1-thiophen-2-ylhexane-3,4-diol?
5,5-dimethyl-1-thiophen-2-ylhexane-3,4-diol has a molecular weight of 228.36 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-thiophen-2-ylhexane-3,4-diol is sourced from PubChem (CID 103457143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).