2-methyl-3-thiophen-2-ylpropane-1,1-diol

C8H12O2S — CID 20647933

IUPAC2-methyl-3-thiophen-2-ylpropane-1,1-diol
SMILESCC(Cc1cccs1)C(O)O
InChIInChI=1S/C8H12O2S/c1-6(8(9)10)5-7-3-2-4-11-7/h2-4,6,8-10H,5H2,1H3
InChIKeyOTUXZTWRJWJMRI-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.24
Rot. Bonds3

About 2-methyl-3-thiophen-2-ylpropane-1,1-diol

2-methyl-3-thiophen-2-ylpropane-1,1-diol (PubChem CID 20647933) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 2-methyl-3-thiophen-2-ylpropane-1,1-diol.

Molecular Properties

Compound Name2-methyl-3-thiophen-2-ylpropane-1,1-diol
PubChem CID20647933
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name2-methyl-3-thiophen-2-ylpropane-1,1-diol
SMILESCC(Cc1cccs1)C(O)O
InChIInChI=1S/C8H12O2S/c1-6(8(9)10)5-7-3-2-4-11-7/h2-4,6,8-10H,5H2,1H3
InChIKeyOTUXZTWRJWJMRI-UHFFFAOYSA-N
XLogP1.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-thiophen-2-ylpropane-1,1-diol?
The IUPAC name of 2-methyl-3-thiophen-2-ylpropane-1,1-diol (CID 20647933) is 2-methyl-3-thiophen-2-ylpropane-1,1-diol.
What is the SMILES notation for 2-methyl-3-thiophen-2-ylpropane-1,1-diol?
The canonical SMILES for 2-methyl-3-thiophen-2-ylpropane-1,1-diol is CC(Cc1cccs1)C(O)O.
What is the InChIKey of 2-methyl-3-thiophen-2-ylpropane-1,1-diol?
The InChIKey is OTUXZTWRJWJMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-6(8(9)10)5-7-3-2-4-11-7/h2-4,6,8-10H,5H2,1H3.
What are the key properties of 2-methyl-3-thiophen-2-ylpropane-1,1-diol?
2-methyl-3-thiophen-2-ylpropane-1,1-diol has a molecular weight of 172.25 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-thiophen-2-ylpropane-1,1-diol is sourced from PubChem (CID 20647933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).