1,3-dithiolan-4-ylmethanol

C4H8OS2 — CID 22147

IUPAC1,3-dithiolan-4-ylmethanol
SMILESOCC1CSCS1
InChIInChI=1S/C4H8OS2/c5-1-4-2-6-3-7-4/h4-5H,1-3H2
InChIKeyNJXOBTJELQJDER-UHFFFAOYSA-N
MW136.24 g/mol
LogP0.78
Rot. Bonds1

About 1,3-dithiolan-4-ylmethanol

1,3-dithiolan-4-ylmethanol (PubChem CID 22147) has the molecular formula C4H8OS2 and a molecular weight of 136.24 g/mol. Its IUPAC name is 1,3-dithiolan-4-ylmethanol.

Molecular Properties

Compound Name1,3-dithiolan-4-ylmethanol
PubChem CID22147
Molecular FormulaC4H8OS2
Molecular Weight136.24 g/mol
Exact Mass136.00
IUPAC Name1,3-dithiolan-4-ylmethanol
SMILESOCC1CSCS1
InChIInChI=1S/C4H8OS2/c5-1-4-2-6-3-7-4/h4-5H,1-3H2
InChIKeyNJXOBTJELQJDER-UHFFFAOYSA-N
XLogP0.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dithiolan-4-ylmethanol?
The IUPAC name of 1,3-dithiolan-4-ylmethanol (CID 22147) is 1,3-dithiolan-4-ylmethanol.
What is the SMILES notation for 1,3-dithiolan-4-ylmethanol?
The canonical SMILES for 1,3-dithiolan-4-ylmethanol is OCC1CSCS1.
What is the InChIKey of 1,3-dithiolan-4-ylmethanol?
The InChIKey is NJXOBTJELQJDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS2/c5-1-4-2-6-3-7-4/h4-5H,1-3H2.
What are the key properties of 1,3-dithiolan-4-ylmethanol?
1,3-dithiolan-4-ylmethanol has a molecular weight of 136.24 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dithiolan-4-ylmethanol is sourced from PubChem (CID 22147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).