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

C8H16O2S2 — CID 22237268

IUPAC[5-(hydroxymethyl)-2,5-dimethyl-1,4-dithian-2-yl]methanol
SMILESCC1(CO)CSC(C)(CO)CS1
InChIInChI=1S/C8H16O2S2/c1-7(3-9)5-12-8(2,4-10)6-11-7/h9-10H,3-6H2,1-2H3
InChIKeyKWHHMHXYTAPOKE-UHFFFAOYSA-N
MW208.35 g/mol
LogP0.97
Rot. Bonds2

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

[5-(hydroxymethyl)-2,5-dimethyl-1,4-dithian-2-yl]methanol (PubChem CID 22237268) has the molecular formula C8H16O2S2 and a molecular weight of 208.35 g/mol. Its IUPAC name is [5-(hydroxymethyl)-2,5-dimethyl-1,4-dithian-2-yl]methanol.

Molecular Properties

Compound Name[5-(hydroxymethyl)-2,5-dimethyl-1,4-dithian-2-yl]methanol
PubChem CID22237268
Molecular FormulaC8H16O2S2
Molecular Weight208.35 g/mol
Exact Mass208.06
IUPAC Name[5-(hydroxymethyl)-2,5-dimethyl-1,4-dithian-2-yl]methanol
SMILESCC1(CO)CSC(C)(CO)CS1
InChIInChI=1S/C8H16O2S2/c1-7(3-9)5-12-8(2,4-10)6-11-7/h9-10H,3-6H2,1-2H3
InChIKeyKWHHMHXYTAPOKE-UHFFFAOYSA-N
XLogP0.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-2,5-dimethyl-1,4-dithian-2-yl]methanol?
The IUPAC name of [5-(hydroxymethyl)-2,5-dimethyl-1,4-dithian-2-yl]methanol (CID 22237268) is [5-(hydroxymethyl)-2,5-dimethyl-1,4-dithian-2-yl]methanol.
What is the SMILES notation for [5-(hydroxymethyl)-2,5-dimethyl-1,4-dithian-2-yl]methanol?
The canonical SMILES for [5-(hydroxymethyl)-2,5-dimethyl-1,4-dithian-2-yl]methanol is CC1(CO)CSC(C)(CO)CS1.
What is the InChIKey of [5-(hydroxymethyl)-2,5-dimethyl-1,4-dithian-2-yl]methanol?
The InChIKey is KWHHMHXYTAPOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S2/c1-7(3-9)5-12-8(2,4-10)6-11-7/h9-10H,3-6H2,1-2H3.
What are the key properties of [5-(hydroxymethyl)-2,5-dimethyl-1,4-dithian-2-yl]methanol?
[5-(hydroxymethyl)-2,5-dimethyl-1,4-dithian-2-yl]methanol has a molecular weight of 208.35 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-2,5-dimethyl-1,4-dithian-2-yl]methanol is sourced from PubChem (CID 22237268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).