2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)prop-2-ene-1-thiol

C12H14O2S2 — CID 103074223

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)prop-2-ene-1-thiol
SMILESC=C(CS)CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H14O2S2/c1-9(7-15)8-16-10-2-3-11-12(6-10)14-5-4-13-11/h2-3,6,15H,1,4-5,7-8H2
InChIKeyLGKZEGAZXFRWDN-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.04
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)prop-2-ene-1-thiol

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)prop-2-ene-1-thiol (PubChem CID 103074223) has the molecular formula C12H14O2S2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)prop-2-ene-1-thiol
PubChem CID103074223
Molecular FormulaC12H14O2S2
Molecular Weight254.38 g/mol
Exact Mass254.04
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)prop-2-ene-1-thiol
SMILESC=C(CS)CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H14O2S2/c1-9(7-15)8-16-10-2-3-11-12(6-10)14-5-4-13-11/h2-3,6,15H,1,4-5,7-8H2
InChIKeyLGKZEGAZXFRWDN-UHFFFAOYSA-N
XLogP3.04
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(chloromethyl)prop-2-enylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 103066331
(E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)but-2-ene-1-thiol
CID 115479514
potassium 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)prop-1-en-2-yl-trifluoroboranuide
CID 106747077
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(methylcarbamoyl)acetamide
CID 7457809
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 56827938
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pentan-3-ylacetamide
CID 7457789
N-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine
CID 113318449
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)cyclohexyl]methanethiol
CID 115479524
2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethoxy]ethanol
CID 78994247
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylbutan-2-ol
CID 79671257
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide
CID 7458007
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(3-fluorophenyl)ethanone
CID 8676248

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)prop-2-ene-1-thiol?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)prop-2-ene-1-thiol (CID 103074223) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)prop-2-ene-1-thiol.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)prop-2-ene-1-thiol?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)prop-2-ene-1-thiol is C=C(CS)CSc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)prop-2-ene-1-thiol?
The InChIKey is LGKZEGAZXFRWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S2/c1-9(7-15)8-16-10-2-3-11-12(6-10)14-5-4-13-11/h2-3,6,15H,1,4-5,7-8H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)prop-2-ene-1-thiol?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)prop-2-ene-1-thiol has a molecular weight of 254.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)prop-2-ene-1-thiol is sourced from PubChem (CID 103074223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).