[5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol

C5H8O2S2 — CID 141171965

IUPAC[5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
SMILESOCC1=C(CO)SCS1
InChIInChI=1S/C5H8O2S2/c6-1-4-5(2-7)9-3-8-4/h6-7H,1-3H2
InChIKeyCYETXQCLBPDTJW-UHFFFAOYSA-N
MW164.25 g/mol
LogP0.62
Rot. Bonds2

About [5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol

[5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol (PubChem CID 141171965) has the molecular formula C5H8O2S2 and a molecular weight of 164.25 g/mol. Its IUPAC name is [5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol.

Molecular Properties

Compound Name[5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
PubChem CID141171965
Molecular FormulaC5H8O2S2
Molecular Weight164.25 g/mol
Exact Mass164.00
IUPAC Name[5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
SMILESOCC1=C(CO)SCS1
InChIInChI=1S/C5H8O2S2/c6-1-4-5(2-7)9-3-8-4/h6-7H,1-3H2
InChIKeyCYETXQCLBPDTJW-UHFFFAOYSA-N
XLogP0.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[4,5-Bis(hydroxymethyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
CID 11723783
4,5-Bis(hydroxymethyl)-1,3-dithiole-2-thione
CID 10465233
[5-(Hydroxymethyl)-2-iodo-2-methylsulfanyl-1,3-dithiol-4-yl]methanol
CID 15641499
[2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
CID 15307654
4,5-Bis(hydroxymethyl)-1,3-dithiol-2-one
CID 86190340
[5-(Hydroxymethyl)-2-methylsulfanyl-1,3-dithiol-4-yl]methanol
CID 10013363
(5,6-Dihydro-1,4-dithiine-2,3-diyl)dimethanol
CID 130131112

Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
The IUPAC name of [5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol (CID 141171965) is [5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol.
What is the SMILES notation for [5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
The canonical SMILES for [5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol is OCC1=C(CO)SCS1.
What is the InChIKey of [5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
The InChIKey is CYETXQCLBPDTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S2/c6-1-4-5(2-7)9-3-8-4/h6-7H,1-3H2.
What are the key properties of [5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
[5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol has a molecular weight of 164.25 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol is sourced from PubChem (CID 141171965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).