[5-(hydroxymethyl)-1,4-dithian-2-yl]methanol

C6H12O2S2 — CID 22237254

IUPAC[5-(hydroxymethyl)-1,4-dithian-2-yl]methanol
SMILESOCC1CSC(CO)CS1
InChIInChI=1S/C6H12O2S2/c7-1-5-3-10-6(2-8)4-9-5/h5-8H,1-4H2
InChIKeyKRGJBPIZEJVDCR-UHFFFAOYSA-N
MW180.29 g/mol
LogP0.19
Rot. Bonds2

About [5-(hydroxymethyl)-1,4-dithian-2-yl]methanol

[5-(hydroxymethyl)-1,4-dithian-2-yl]methanol (PubChem CID 22237254) has the molecular formula C6H12O2S2 and a molecular weight of 180.29 g/mol. Its IUPAC name is [5-(hydroxymethyl)-1,4-dithian-2-yl]methanol.

Molecular Properties

Compound Name[5-(hydroxymethyl)-1,4-dithian-2-yl]methanol
PubChem CID22237254
Molecular FormulaC6H12O2S2
Molecular Weight180.29 g/mol
Exact Mass180.03
IUPAC Name[5-(hydroxymethyl)-1,4-dithian-2-yl]methanol
SMILESOCC1CSC(CO)CS1
InChIInChI=1S/C6H12O2S2/c7-1-5-3-10-6(2-8)4-9-5/h5-8H,1-4H2
InChIKeyKRGJBPIZEJVDCR-UHFFFAOYSA-N
XLogP0.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-1,4-dithian-2-yl]methanol?
The IUPAC name of [5-(hydroxymethyl)-1,4-dithian-2-yl]methanol (CID 22237254) is [5-(hydroxymethyl)-1,4-dithian-2-yl]methanol.
What is the SMILES notation for [5-(hydroxymethyl)-1,4-dithian-2-yl]methanol?
The canonical SMILES for [5-(hydroxymethyl)-1,4-dithian-2-yl]methanol is OCC1CSC(CO)CS1.
What is the InChIKey of [5-(hydroxymethyl)-1,4-dithian-2-yl]methanol?
The InChIKey is KRGJBPIZEJVDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S2/c7-1-5-3-10-6(2-8)4-9-5/h5-8H,1-4H2.
What are the key properties of [5-(hydroxymethyl)-1,4-dithian-2-yl]methanol?
[5-(hydroxymethyl)-1,4-dithian-2-yl]methanol has a molecular weight of 180.29 g/mol, XLogP of 0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-1,4-dithian-2-yl]methanol is sourced from PubChem (CID 22237254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).