[5-(hydroxymethyl)-2-methyl-1,3-dithian-5-yl]methanol

C7H14O2S2 — CID 59848134

IUPAC[5-(hydroxymethyl)-2-methyl-1,3-dithian-5-yl]methanol
SMILESCC1SCC(CO)(CO)CS1
InChIInChI=1S/C7H14O2S2/c1-6-10-4-7(2-8,3-9)5-11-6/h6,8-9H,2-5H2,1H3
InChIKeyXTMPHOLRKNHLHX-UHFFFAOYSA-N
MW194.32 g/mol
LogP0.78
Rot. Bonds2

About [5-(hydroxymethyl)-2-methyl-1,3-dithian-5-yl]methanol

[5-(hydroxymethyl)-2-methyl-1,3-dithian-5-yl]methanol (PubChem CID 59848134) has the molecular formula C7H14O2S2 and a molecular weight of 194.32 g/mol. Its IUPAC name is [5-(hydroxymethyl)-2-methyl-1,3-dithian-5-yl]methanol.

Molecular Properties

Compound Name[5-(hydroxymethyl)-2-methyl-1,3-dithian-5-yl]methanol
PubChem CID59848134
Molecular FormulaC7H14O2S2
Molecular Weight194.32 g/mol
Exact Mass194.04
IUPAC Name[5-(hydroxymethyl)-2-methyl-1,3-dithian-5-yl]methanol
SMILESCC1SCC(CO)(CO)CS1
InChIInChI=1S/C7H14O2S2/c1-6-10-4-7(2-8,3-9)5-11-6/h6,8-9H,2-5H2,1H3
InChIKeyXTMPHOLRKNHLHX-UHFFFAOYSA-N
XLogP0.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-2-methyl-1,3-dithian-5-yl]methanol?
The IUPAC name of [5-(hydroxymethyl)-2-methyl-1,3-dithian-5-yl]methanol (CID 59848134) is [5-(hydroxymethyl)-2-methyl-1,3-dithian-5-yl]methanol.
What is the SMILES notation for [5-(hydroxymethyl)-2-methyl-1,3-dithian-5-yl]methanol?
The canonical SMILES for [5-(hydroxymethyl)-2-methyl-1,3-dithian-5-yl]methanol is CC1SCC(CO)(CO)CS1.
What is the InChIKey of [5-(hydroxymethyl)-2-methyl-1,3-dithian-5-yl]methanol?
The InChIKey is XTMPHOLRKNHLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S2/c1-6-10-4-7(2-8,3-9)5-11-6/h6,8-9H,2-5H2,1H3.
What are the key properties of [5-(hydroxymethyl)-2-methyl-1,3-dithian-5-yl]methanol?
[5-(hydroxymethyl)-2-methyl-1,3-dithian-5-yl]methanol has a molecular weight of 194.32 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-2-methyl-1,3-dithian-5-yl]methanol is sourced from PubChem (CID 59848134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).