3-[5-(hydroxymethyl)thiophen-2-yl]sulfanylpropane-1,2-diol

C8H12O3S2 — CID 107365375

IUPAC3-[5-(hydroxymethyl)thiophen-2-yl]sulfanylpropane-1,2-diol
SMILESOCc1ccc(SCC(O)CO)s1
InChIInChI=1S/C8H12O3S2/c9-3-6(11)5-12-8-2-1-7(4-10)13-8/h1-2,6,9-11H,3-5H2
InChIKeyDEHGYVPNIJQWSA-UHFFFAOYSA-N
MW220.31 g/mol
LogP0.69
Rot. Bonds5

About 3-[5-(hydroxymethyl)thiophen-2-yl]sulfanylpropane-1,2-diol

3-[5-(hydroxymethyl)thiophen-2-yl]sulfanylpropane-1,2-diol (PubChem CID 107365375) has the molecular formula C8H12O3S2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)thiophen-2-yl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)thiophen-2-yl]sulfanylpropane-1,2-diol
PubChem CID107365375
Molecular FormulaC8H12O3S2
Molecular Weight220.31 g/mol
Exact Mass220.02
IUPAC Name3-[5-(hydroxymethyl)thiophen-2-yl]sulfanylpropane-1,2-diol
SMILESOCc1ccc(SCC(O)CO)s1
InChIInChI=1S/C8H12O3S2/c9-3-6(11)5-12-8-2-1-7(4-10)13-8/h1-2,6,9-11H,3-5H2
InChIKeyDEHGYVPNIJQWSA-UHFFFAOYSA-N
XLogP0.69
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxymethyl)thiophen-2-yl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[5-(hydroxymethyl)thiophen-2-yl]sulfanylpropane-1,2-diol (CID 107365375) is 3-[5-(hydroxymethyl)thiophen-2-yl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[5-(hydroxymethyl)thiophen-2-yl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[5-(hydroxymethyl)thiophen-2-yl]sulfanylpropane-1,2-diol is OCc1ccc(SCC(O)CO)s1.
What is the InChIKey of 3-[5-(hydroxymethyl)thiophen-2-yl]sulfanylpropane-1,2-diol?
The InChIKey is DEHGYVPNIJQWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S2/c9-3-6(11)5-12-8-2-1-7(4-10)13-8/h1-2,6,9-11H,3-5H2.
What are the key properties of 3-[5-(hydroxymethyl)thiophen-2-yl]sulfanylpropane-1,2-diol?
3-[5-(hydroxymethyl)thiophen-2-yl]sulfanylpropane-1,2-diol has a molecular weight of 220.31 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)thiophen-2-yl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 107365375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).