dithiin-3-ylmethanol

C5H6OS2 — CID 19033980

IUPACdithiin-3-ylmethanol
SMILESOCC1=CC=CSS1
InChIInChI=1S/C5H6OS2/c6-4-5-2-1-3-7-8-5/h1-3,6H,4H2
InChIKeyMHUUIPXGMMBRAL-UHFFFAOYSA-N
MW146.24 g/mol
LogP1.77
Rot. Bonds1

About dithiin-3-ylmethanol

dithiin-3-ylmethanol (PubChem CID 19033980) has the molecular formula C5H6OS2 and a molecular weight of 146.24 g/mol. Its IUPAC name is dithiin-3-ylmethanol.

Molecular Properties

Compound Namedithiin-3-ylmethanol
PubChem CID19033980
Molecular FormulaC5H6OS2
Molecular Weight146.24 g/mol
Exact Mass145.99
IUPAC Namedithiin-3-ylmethanol
SMILESOCC1=CC=CSS1
InChIInChI=1S/C5H6OS2/c6-4-5-2-1-3-7-8-5/h1-3,6H,4H2
InChIKeyMHUUIPXGMMBRAL-UHFFFAOYSA-N
XLogP1.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dithiin-3-ylmethanol?
The IUPAC name of dithiin-3-ylmethanol (CID 19033980) is dithiin-3-ylmethanol.
What is the SMILES notation for dithiin-3-ylmethanol?
The canonical SMILES for dithiin-3-ylmethanol is OCC1=CC=CSS1.
What is the InChIKey of dithiin-3-ylmethanol?
The InChIKey is MHUUIPXGMMBRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6OS2/c6-4-5-2-1-3-7-8-5/h1-3,6H,4H2.
What are the key properties of dithiin-3-ylmethanol?
dithiin-3-ylmethanol has a molecular weight of 146.24 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dithiin-3-ylmethanol is sourced from PubChem (CID 19033980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).