3-(furan-3-ylmethylsulfanyl)propane-1,2-diol

C8H12O3S — CID 83171742

IUPAC3-(furan-3-ylmethylsulfanyl)propane-1,2-diol
SMILESOCC(O)CSCc1ccoc1
InChIInChI=1S/C8H12O3S/c9-3-8(10)6-12-5-7-1-2-11-4-7/h1-2,4,8-10H,3,5-6H2
InChIKeyYCGJEOXFCACHFR-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.87
Rot. Bonds5

About 3-(furan-3-ylmethylsulfanyl)propane-1,2-diol

3-(furan-3-ylmethylsulfanyl)propane-1,2-diol (PubChem CID 83171742) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is 3-(furan-3-ylmethylsulfanyl)propane-1,2-diol.

Molecular Properties

Compound Name3-(furan-3-ylmethylsulfanyl)propane-1,2-diol
PubChem CID83171742
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name3-(furan-3-ylmethylsulfanyl)propane-1,2-diol
SMILESOCC(O)CSCc1ccoc1
InChIInChI=1S/C8H12O3S/c9-3-8(10)6-12-5-7-1-2-11-4-7/h1-2,4,8-10H,3,5-6H2
InChIKeyYCGJEOXFCACHFR-UHFFFAOYSA-N
XLogP0.87
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-3-ylmethylsulfanyl)propane-1,2-diol?
The IUPAC name of 3-(furan-3-ylmethylsulfanyl)propane-1,2-diol (CID 83171742) is 3-(furan-3-ylmethylsulfanyl)propane-1,2-diol.
What is the SMILES notation for 3-(furan-3-ylmethylsulfanyl)propane-1,2-diol?
The canonical SMILES for 3-(furan-3-ylmethylsulfanyl)propane-1,2-diol is OCC(O)CSCc1ccoc1.
What is the InChIKey of 3-(furan-3-ylmethylsulfanyl)propane-1,2-diol?
The InChIKey is YCGJEOXFCACHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c9-3-8(10)6-12-5-7-1-2-11-4-7/h1-2,4,8-10H,3,5-6H2.
What are the key properties of 3-(furan-3-ylmethylsulfanyl)propane-1,2-diol?
3-(furan-3-ylmethylsulfanyl)propane-1,2-diol has a molecular weight of 188.25 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-3-ylmethylsulfanyl)propane-1,2-diol is sourced from PubChem (CID 83171742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).