[3-(hydroxymethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol

C11H16O4S — CID 59512634

IUPAC[3-(hydroxymethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol
SMILESCc1sc(C)c2c1OCC(CO)(CO)CO2
InChIInChI=1S/C11H16O4S/c1-7-9-10(8(2)16-7)15-6-11(3-12,4-13)5-14-9/h12-13H,3-6H2,1-2H3
InChIKeyKYIFGUNLLFJIMP-UHFFFAOYSA-N
MW244.31 g/mol
LogP1.11
Rot. Bonds2

About [3-(hydroxymethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol

[3-(hydroxymethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol (PubChem CID 59512634) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is [3-(hydroxymethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol.

Molecular Properties

Compound Name[3-(hydroxymethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol
PubChem CID59512634
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Name[3-(hydroxymethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol
SMILESCc1sc(C)c2c1OCC(CO)(CO)CO2
InChIInChI=1S/C11H16O4S/c1-7-9-10(8(2)16-7)15-6-11(3-12,4-13)5-14-9/h12-13H,3-6H2,1-2H3
InChIKeyKYIFGUNLLFJIMP-UHFFFAOYSA-N
XLogP1.11
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol?
The IUPAC name of [3-(hydroxymethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol (CID 59512634) is [3-(hydroxymethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol.
What is the SMILES notation for [3-(hydroxymethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol?
The canonical SMILES for [3-(hydroxymethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol is Cc1sc(C)c2c1OCC(CO)(CO)CO2.
What is the InChIKey of [3-(hydroxymethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol?
The InChIKey is KYIFGUNLLFJIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-7-9-10(8(2)16-7)15-6-11(3-12,4-13)5-14-9/h12-13H,3-6H2,1-2H3.
What are the key properties of [3-(hydroxymethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol?
[3-(hydroxymethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol has a molecular weight of 244.31 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol is sourced from PubChem (CID 59512634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).