(3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methanol

C9H12O3S — CID 24766154

IUPAC(3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methanol
SMILESCC1(CO)COc2cscc2OC1
InChIInChI=1S/C9H12O3S/c1-9(4-10)5-11-7-2-13-3-8(7)12-6-9/h2-3,10H,4-6H2,1H3
InChIKeyZSULUYYIFZYMIJ-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.52
Rot. Bonds1

About (3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methanol

(3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methanol (PubChem CID 24766154) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is (3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methanol.

Molecular Properties

Compound Name(3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methanol
PubChem CID24766154
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name(3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methanol
SMILESCC1(CO)COc2cscc2OC1
InChIInChI=1S/C9H12O3S/c1-9(4-10)5-11-7-2-13-3-8(7)12-6-9/h2-3,10H,4-6H2,1H3
InChIKeyZSULUYYIFZYMIJ-UHFFFAOYSA-N
XLogP1.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-bis(bromomethyl)-2H,3H,4H-thieno(3,4-b)(1,4)dioxepine
CID 59591622
3,4-(2,2-Dimethylpropylenedioxy)thiophene
CID 9834140
3-(bromomethyl)-3-methyl-2H,3H,4H-thieno[3,4-b][1,4]dioxepine
CID 137951890
3,4-Propylenedioxythiophene
CID 10558853
3,4-Diethoxythiophene
CID 10997510
3,4-Di-n-propoxythiophene
CID 11401397
3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-ol
CID 21958363
3,4-Ethylenedioxythiophene methanol
CID 66919465
(3,4-Dihydro-2h-thieno[3,4-b][1,4]dioxepin-3-yl)methanol
CID 89857167
3-Methyl-3,4-dihydro-2h-thieno[3,4-b][1,4]dioxepine-3carbaldehyde
CID 154700599
3,3-diethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine
CID 11736003
4-fluoro-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine
CID 17973840

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methanol?
The IUPAC name of (3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methanol (CID 24766154) is (3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methanol.
What is the SMILES notation for (3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methanol?
The canonical SMILES for (3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methanol is CC1(CO)COc2cscc2OC1.
What is the InChIKey of (3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methanol?
The InChIKey is ZSULUYYIFZYMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-9(4-10)5-11-7-2-13-3-8(7)12-6-9/h2-3,10H,4-6H2,1H3.
What are the key properties of (3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methanol?
(3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methanol has a molecular weight of 200.26 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methanol is sourced from PubChem (CID 24766154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).