2-methyl-1-(5-methylthiophen-3-yl)propane-1,2-diol

C9H14O2S — CID 103449100

IUPAC2-methyl-1-(5-methylthiophen-3-yl)propane-1,2-diol
SMILESCc1cc(C(O)C(C)(C)O)cs1
InChIInChI=1S/C9H14O2S/c1-6-4-7(5-12-6)8(10)9(2,3)11/h4-5,8,10-11H,1-3H3
InChIKeyRPNPGBZWLKWUJU-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.86
Rot. Bonds2

About 2-methyl-1-(5-methylthiophen-3-yl)propane-1,2-diol

2-methyl-1-(5-methylthiophen-3-yl)propane-1,2-diol (PubChem CID 103449100) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is 2-methyl-1-(5-methylthiophen-3-yl)propane-1,2-diol.

Molecular Properties

Compound Name2-methyl-1-(5-methylthiophen-3-yl)propane-1,2-diol
PubChem CID103449100
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name2-methyl-1-(5-methylthiophen-3-yl)propane-1,2-diol
SMILESCc1cc(C(O)C(C)(C)O)cs1
InChIInChI=1S/C9H14O2S/c1-6-4-7(5-12-6)8(10)9(2,3)11/h4-5,8,10-11H,1-3H3
InChIKeyRPNPGBZWLKWUJU-UHFFFAOYSA-N
XLogP1.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-methylthiophen-3-yl)propane-1,2-diol?
The IUPAC name of 2-methyl-1-(5-methylthiophen-3-yl)propane-1,2-diol (CID 103449100) is 2-methyl-1-(5-methylthiophen-3-yl)propane-1,2-diol.
What is the SMILES notation for 2-methyl-1-(5-methylthiophen-3-yl)propane-1,2-diol?
The canonical SMILES for 2-methyl-1-(5-methylthiophen-3-yl)propane-1,2-diol is Cc1cc(C(O)C(C)(C)O)cs1.
What is the InChIKey of 2-methyl-1-(5-methylthiophen-3-yl)propane-1,2-diol?
The InChIKey is RPNPGBZWLKWUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-6-4-7(5-12-6)8(10)9(2,3)11/h4-5,8,10-11H,1-3H3.
What are the key properties of 2-methyl-1-(5-methylthiophen-3-yl)propane-1,2-diol?
2-methyl-1-(5-methylthiophen-3-yl)propane-1,2-diol has a molecular weight of 186.28 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-methylthiophen-3-yl)propane-1,2-diol is sourced from PubChem (CID 103449100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).