4,4-dimethoxy-2-(2-methylthiophen-3-yl)butan-2-ol

C11H18O3S — CID 102829300

IUPAC4,4-dimethoxy-2-(2-methylthiophen-3-yl)butan-2-ol
SMILESCOC(CC(C)(O)c1ccsc1C)OC
InChIInChI=1S/C11H18O3S/c1-8-9(5-6-15-8)11(2,12)7-10(13-3)14-4/h5-6,10,12H,7H2,1-4H3
InChIKeyPMJQNIPESDFWAE-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.27
Rot. Bonds5

About 4,4-dimethoxy-2-(2-methylthiophen-3-yl)butan-2-ol

4,4-dimethoxy-2-(2-methylthiophen-3-yl)butan-2-ol (PubChem CID 102829300) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is 4,4-dimethoxy-2-(2-methylthiophen-3-yl)butan-2-ol.

Molecular Properties

Compound Name4,4-dimethoxy-2-(2-methylthiophen-3-yl)butan-2-ol
PubChem CID102829300
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Name4,4-dimethoxy-2-(2-methylthiophen-3-yl)butan-2-ol
SMILESCOC(CC(C)(O)c1ccsc1C)OC
InChIInChI=1S/C11H18O3S/c1-8-9(5-6-15-8)11(2,12)7-10(13-3)14-4/h5-6,10,12H,7H2,1-4H3
InChIKeyPMJQNIPESDFWAE-UHFFFAOYSA-N
XLogP2.27
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-Dimethylthiophen-3-yl)pent-4-en-2-ol
CID 101782917
3-Methoxy-3-methyl-1-(5-methylthiophen-3-yl)butan-1-ol
CID 103027567
3-Methoxy-3-methyl-1-(3-methylthiophen-2-yl)butan-1-ol
CID 103027621
1-(3-Ethylthiophen-2-yl)-4-methoxy-4-methylpentan-1-ol
CID 103028467
(S)-3-(Thiophen-2-yl)butane-1,3-diol
CID 132990765
2-(5-Methylthiophen-3-yl)-1-(oxan-2-yloxy)propan-2-ol
CID 18996172
[3-(1-Hydroxyethyl)thiophen-2-yl]methanediol
CID 20712579
2-(2,2-Dimethoxyethyl)-3-methylthiophene
CID 21051463
2-(3-Methyl-2-thienyl)-3-methyl-butan-2-ol
CID 58481795
1,1-Dimethoxy-2-(2-thiophen-2-ylthiophen-3-yl)propan-2-ol
CID 58568127
[3-[1-(Oxan-2-yloxy)propyl]thiophen-2-yl]methanol
CID 59760313
CID 59760320
CID 59760320

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-2-(2-methylthiophen-3-yl)butan-2-ol?
The IUPAC name of 4,4-dimethoxy-2-(2-methylthiophen-3-yl)butan-2-ol (CID 102829300) is 4,4-dimethoxy-2-(2-methylthiophen-3-yl)butan-2-ol.
What is the SMILES notation for 4,4-dimethoxy-2-(2-methylthiophen-3-yl)butan-2-ol?
The canonical SMILES for 4,4-dimethoxy-2-(2-methylthiophen-3-yl)butan-2-ol is COC(CC(C)(O)c1ccsc1C)OC.
What is the InChIKey of 4,4-dimethoxy-2-(2-methylthiophen-3-yl)butan-2-ol?
The InChIKey is PMJQNIPESDFWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S/c1-8-9(5-6-15-8)11(2,12)7-10(13-3)14-4/h5-6,10,12H,7H2,1-4H3.
What are the key properties of 4,4-dimethoxy-2-(2-methylthiophen-3-yl)butan-2-ol?
4,4-dimethoxy-2-(2-methylthiophen-3-yl)butan-2-ol has a molecular weight of 230.33 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-2-(2-methylthiophen-3-yl)butan-2-ol is sourced from PubChem (CID 102829300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).