3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)oxetane-3-thiol

C12H14O3S — CID 116872891

IUPAC3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)oxetane-3-thiol
SMILESCc1cc2c(cc1C1(S)COC1)OCCO2
InChIInChI=1S/C12H14O3S/c1-8-4-10-11(15-3-2-14-10)5-9(8)12(16)6-13-7-12/h4-5,16H,2-3,6-7H2,1H3
InChIKeyWULNDOFQYNESAH-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.92
Rot. Bonds1

About 3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)oxetane-3-thiol

3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)oxetane-3-thiol (PubChem CID 116872891) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)oxetane-3-thiol.

Molecular Properties

Compound Name3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)oxetane-3-thiol
PubChem CID116872891
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)oxetane-3-thiol
SMILESCc1cc2c(cc1C1(S)COC1)OCCO2
InChIInChI=1S/C12H14O3S/c1-8-4-10-11(15-3-2-14-10)5-9(8)12(16)6-13-7-12/h4-5,16H,2-3,6-7H2,1H3
InChIKeyWULNDOFQYNESAH-UHFFFAOYSA-N
XLogP1.92
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)oxetane-3-thiol?
The IUPAC name of 3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)oxetane-3-thiol (CID 116872891) is 3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)oxetane-3-thiol.
What is the SMILES notation for 3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)oxetane-3-thiol?
The canonical SMILES for 3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)oxetane-3-thiol is Cc1cc2c(cc1C1(S)COC1)OCCO2.
What is the InChIKey of 3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)oxetane-3-thiol?
The InChIKey is WULNDOFQYNESAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-8-4-10-11(15-3-2-14-10)5-9(8)12(16)6-13-7-12/h4-5,16H,2-3,6-7H2,1H3.
What are the key properties of 3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)oxetane-3-thiol?
3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)oxetane-3-thiol has a molecular weight of 238.31 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)oxetane-3-thiol is sourced from PubChem (CID 116872891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).