3-(oxan-4-ylmethylsulfanyl)propane-1,2-diol

C9H18O3S — CID 79683221

IUPAC3-(oxan-4-ylmethylsulfanyl)propane-1,2-diol
SMILESOCC(O)CSCC1CCOCC1
InChIInChI=1S/C9H18O3S/c10-5-9(11)7-13-6-8-1-3-12-4-2-8/h8-11H,1-7H2
InChIKeyOHPMFQQSUHOPKX-UHFFFAOYSA-N
MW206.31 g/mol
LogP0.50
Rot. Bonds5

About 3-(oxan-4-ylmethylsulfanyl)propane-1,2-diol

3-(oxan-4-ylmethylsulfanyl)propane-1,2-diol (PubChem CID 79683221) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 3-(oxan-4-ylmethylsulfanyl)propane-1,2-diol.

Molecular Properties

Compound Name3-(oxan-4-ylmethylsulfanyl)propane-1,2-diol
PubChem CID79683221
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name3-(oxan-4-ylmethylsulfanyl)propane-1,2-diol
SMILESOCC(O)CSCC1CCOCC1
InChIInChI=1S/C9H18O3S/c10-5-9(11)7-13-6-8-1-3-12-4-2-8/h8-11H,1-7H2
InChIKeyOHPMFQQSUHOPKX-UHFFFAOYSA-N
XLogP0.50
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 ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylmethylsulfanyl)propane-1,2-diol?
The IUPAC name of 3-(oxan-4-ylmethylsulfanyl)propane-1,2-diol (CID 79683221) is 3-(oxan-4-ylmethylsulfanyl)propane-1,2-diol.
What is the SMILES notation for 3-(oxan-4-ylmethylsulfanyl)propane-1,2-diol?
The canonical SMILES for 3-(oxan-4-ylmethylsulfanyl)propane-1,2-diol is OCC(O)CSCC1CCOCC1.
What is the InChIKey of 3-(oxan-4-ylmethylsulfanyl)propane-1,2-diol?
The InChIKey is OHPMFQQSUHOPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c10-5-9(11)7-13-6-8-1-3-12-4-2-8/h8-11H,1-7H2.
What are the key properties of 3-(oxan-4-ylmethylsulfanyl)propane-1,2-diol?
3-(oxan-4-ylmethylsulfanyl)propane-1,2-diol has a molecular weight of 206.31 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylmethylsulfanyl)propane-1,2-diol is sourced from PubChem (CID 79683221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).