2-[(5-ethylthiophen-2-yl)methyl]-2-(2-methylpropyl)propane-1,3-diol

C14H24O2S — CID 79450812

IUPAC2-[(5-ethylthiophen-2-yl)methyl]-2-(2-methylpropyl)propane-1,3-diol
SMILESCCc1ccc(CC(CO)(CO)CC(C)C)s1
InChIInChI=1S/C14H24O2S/c1-4-12-5-6-13(17-12)8-14(9-15,10-16)7-11(2)3/h5-6,11,15-16H,4,7-10H2,1-3H3
InChIKeyAVNZLRWUODFTPX-UHFFFAOYSA-N
MW256.41 g/mol
LogP2.87
Rot. Bonds7

About 2-[(5-ethylthiophen-2-yl)methyl]-2-(2-methylpropyl)propane-1,3-diol

2-[(5-ethylthiophen-2-yl)methyl]-2-(2-methylpropyl)propane-1,3-diol (PubChem CID 79450812) has the molecular formula C14H24O2S and a molecular weight of 256.41 g/mol. Its IUPAC name is 2-[(5-ethylthiophen-2-yl)methyl]-2-(2-methylpropyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(5-ethylthiophen-2-yl)methyl]-2-(2-methylpropyl)propane-1,3-diol
PubChem CID79450812
Molecular FormulaC14H24O2S
Molecular Weight256.41 g/mol
Exact Mass256.15
IUPAC Name2-[(5-ethylthiophen-2-yl)methyl]-2-(2-methylpropyl)propane-1,3-diol
SMILESCCc1ccc(CC(CO)(CO)CC(C)C)s1
InChIInChI=1S/C14H24O2S/c1-4-12-5-6-13(17-12)8-14(9-15,10-16)7-11(2)3/h5-6,11,15-16H,4,7-10H2,1-3H3
InChIKeyAVNZLRWUODFTPX-UHFFFAOYSA-N
XLogP2.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(5-ethylthiophen-2-yl)methyl]-2-(2-methylpropyl)propane-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

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylthiophen-2-yl)methyl]-2-(2-methylpropyl)propane-1,3-diol?
The IUPAC name of 2-[(5-ethylthiophen-2-yl)methyl]-2-(2-methylpropyl)propane-1,3-diol (CID 79450812) is 2-[(5-ethylthiophen-2-yl)methyl]-2-(2-methylpropyl)propane-1,3-diol.
What is the SMILES notation for 2-[(5-ethylthiophen-2-yl)methyl]-2-(2-methylpropyl)propane-1,3-diol?
The canonical SMILES for 2-[(5-ethylthiophen-2-yl)methyl]-2-(2-methylpropyl)propane-1,3-diol is CCc1ccc(CC(CO)(CO)CC(C)C)s1.
What is the InChIKey of 2-[(5-ethylthiophen-2-yl)methyl]-2-(2-methylpropyl)propane-1,3-diol?
The InChIKey is AVNZLRWUODFTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2S/c1-4-12-5-6-13(17-12)8-14(9-15,10-16)7-11(2)3/h5-6,11,15-16H,4,7-10H2,1-3H3.
What are the key properties of 2-[(5-ethylthiophen-2-yl)methyl]-2-(2-methylpropyl)propane-1,3-diol?
2-[(5-ethylthiophen-2-yl)methyl]-2-(2-methylpropyl)propane-1,3-diol has a molecular weight of 256.41 g/mol, XLogP of 2.87, 7 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-(2-methylpropyl)propane-1,3-diol is sourced from PubChem (CID 79450812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).