3-[(5-methyloxolan-2-yl)methylsulfanyl]propane-1,2-diol

C9H18O3S — CID 103136143

IUPAC3-[(5-methyloxolan-2-yl)methylsulfanyl]propane-1,2-diol
SMILESCC1CCC(CSCC(O)CO)O1
InChIInChI=1S/C9H18O3S/c1-7-2-3-9(12-7)6-13-5-8(11)4-10/h7-11H,2-6H2,1H3
InChIKeyVTNGDSXMNFRICM-UHFFFAOYSA-N
MW206.31 g/mol
LogP0.64
Rot. Bonds5

About 3-[(5-methyloxolan-2-yl)methylsulfanyl]propane-1,2-diol

3-[(5-methyloxolan-2-yl)methylsulfanyl]propane-1,2-diol (PubChem CID 103136143) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 3-[(5-methyloxolan-2-yl)methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(5-methyloxolan-2-yl)methylsulfanyl]propane-1,2-diol
PubChem CID103136143
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name3-[(5-methyloxolan-2-yl)methylsulfanyl]propane-1,2-diol
SMILESCC1CCC(CSCC(O)CO)O1
InChIInChI=1S/C9H18O3S/c1-7-2-3-9(12-7)6-13-5-8(11)4-10/h7-11H,2-6H2,1H3
InChIKeyVTNGDSXMNFRICM-UHFFFAOYSA-N
XLogP0.64
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyloxolan-2-yl)methylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(5-methyloxolan-2-yl)methylsulfanyl]propane-1,2-diol (CID 103136143) is 3-[(5-methyloxolan-2-yl)methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(5-methyloxolan-2-yl)methylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(5-methyloxolan-2-yl)methylsulfanyl]propane-1,2-diol is CC1CCC(CSCC(O)CO)O1.
What is the InChIKey of 3-[(5-methyloxolan-2-yl)methylsulfanyl]propane-1,2-diol?
The InChIKey is VTNGDSXMNFRICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-7-2-3-9(12-7)6-13-5-8(11)4-10/h7-11H,2-6H2,1H3.
What are the key properties of 3-[(5-methyloxolan-2-yl)methylsulfanyl]propane-1,2-diol?
3-[(5-methyloxolan-2-yl)methylsulfanyl]propane-1,2-diol has a molecular weight of 206.31 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyloxolan-2-yl)methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 103136143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).