2-[(5-ethylthiophen-2-yl)methyl]-2-propan-2-ylpropane-1,3-diol

C13H22O2S — CID 79450205

IUPAC2-[(5-ethylthiophen-2-yl)methyl]-2-propan-2-ylpropane-1,3-diol
SMILESCCc1ccc(CC(CO)(CO)C(C)C)s1
InChIInChI=1S/C13H22O2S/c1-4-11-5-6-12(16-11)7-13(8-14,9-15)10(2)3/h5-6,10,14-15H,4,7-9H2,1-3H3
InChIKeyMMEBOLAGBSJWKC-UHFFFAOYSA-N
MW242.38 g/mol
LogP2.48
Rot. Bonds6

About 2-[(5-ethylthiophen-2-yl)methyl]-2-propan-2-ylpropane-1,3-diol

2-[(5-ethylthiophen-2-yl)methyl]-2-propan-2-ylpropane-1,3-diol (PubChem CID 79450205) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is 2-[(5-ethylthiophen-2-yl)methyl]-2-propan-2-ylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(5-ethylthiophen-2-yl)methyl]-2-propan-2-ylpropane-1,3-diol
PubChem CID79450205
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Name2-[(5-ethylthiophen-2-yl)methyl]-2-propan-2-ylpropane-1,3-diol
SMILESCCc1ccc(CC(CO)(CO)C(C)C)s1
InChIInChI=1S/C13H22O2S/c1-4-11-5-6-12(16-11)7-13(8-14,9-15)10(2)3/h5-6,10,14-15H,4,7-9H2,1-3H3
InChIKeyMMEBOLAGBSJWKC-UHFFFAOYSA-N
XLogP2.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(5-ethylthiophen-2-yl)methyl]-2-propan-2-ylpropane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-ethylthiophen-2-yl)methyl]-2-(2-methylpropyl)propane-1,3-diol
CID 79450812
1-(5-ethylthiophen-2-yl)-2,3-dimethylbutan-2-amine
CID 62622020
2,5-diethylthiophene
CID 521294
3-(aminomethyl)-4-(5-ethylthiophen-2-yl)-3-methylbutan-2-ol
CID 65394038
5-(5-ethylthiophen-2-yl)-N,4,4-trimethylpentan-2-amine
CID 64715317
2-ethyl-2-[(5-ethylthiophen-2-yl)methylamino]propane-1,3-diol
CID 103880567
(2S)-2-[(5-ethylthiophen-2-yl)methylamino]propanoic acid
CID 83194211
2-(4-bromopentyl)-5-ethylthiophene
CID 64507801
2-[(5-ethylthiophen-2-yl)methylamino]propane-1,3-diol
CID 65312373
1-(5-ethylthiophen-2-yl)-3,3-dimethylpentan-2-amine
CID 115842630
2-[(2-bromophenyl)methyl]-2-propan-2-ylpropane-1,3-diol
CID 79449753
2-(aminomethyl)-3-(5-ethylthiophen-2-yl)-2-(3-methylphenyl)propan-1-ol
CID 106507337

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylthiophen-2-yl)methyl]-2-propan-2-ylpropane-1,3-diol?
The IUPAC name of 2-[(5-ethylthiophen-2-yl)methyl]-2-propan-2-ylpropane-1,3-diol (CID 79450205) is 2-[(5-ethylthiophen-2-yl)methyl]-2-propan-2-ylpropane-1,3-diol.
What is the SMILES notation for 2-[(5-ethylthiophen-2-yl)methyl]-2-propan-2-ylpropane-1,3-diol?
The canonical SMILES for 2-[(5-ethylthiophen-2-yl)methyl]-2-propan-2-ylpropane-1,3-diol is CCc1ccc(CC(CO)(CO)C(C)C)s1.
What is the InChIKey of 2-[(5-ethylthiophen-2-yl)methyl]-2-propan-2-ylpropane-1,3-diol?
The InChIKey is MMEBOLAGBSJWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S/c1-4-11-5-6-12(16-11)7-13(8-14,9-15)10(2)3/h5-6,10,14-15H,4,7-9H2,1-3H3.
What are the key properties of 2-[(5-ethylthiophen-2-yl)methyl]-2-propan-2-ylpropane-1,3-diol?
2-[(5-ethylthiophen-2-yl)methyl]-2-propan-2-ylpropane-1,3-diol has a molecular weight of 242.38 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylthiophen-2-yl)methyl]-2-propan-2-ylpropane-1,3-diol is sourced from PubChem (CID 79450205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).