(E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)but-2-ene-1-thiol

C12H14O2S2 — CID 115479514

IUPAC(E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)but-2-ene-1-thiol
SMILESSC/C=C/CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H14O2S2/c15-7-1-2-8-16-10-3-4-11-12(9-10)14-6-5-13-11/h1-4,9,15H,5-8H2/b2-1+
InChIKeyXYKYMPNFVFMGFT-OWOJBTEDSA-N
MW254.38 g/mol
LogP3.04
Rot. Bonds4

About (E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)but-2-ene-1-thiol

(E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)but-2-ene-1-thiol (PubChem CID 115479514) has the molecular formula C12H14O2S2 and a molecular weight of 254.38 g/mol. Its IUPAC name is (E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)but-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)but-2-ene-1-thiol
PubChem CID115479514
Molecular FormulaC12H14O2S2
Molecular Weight254.38 g/mol
Exact Mass254.04
IUPAC Name(E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)but-2-ene-1-thiol
SMILESSC/C=C/CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H14O2S2/c15-7-1-2-8-16-10-3-4-11-12(9-10)14-6-5-13-11/h1-4,9,15H,5-8H2/b2-1+
InChIKeyXYKYMPNFVFMGFT-OWOJBTEDSA-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-[(E)-4-chlorobut-2-enyl]sulfanyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 115479644
7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 78827161
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)prop-2-ene-1-thiol
CID 103074223
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)cyclohexyl]methanethiol
CID 115479524
6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine
CID 115478209
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanethiol
CID 113318652
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-pyridinyl]methanamine
CID 115478681
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
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one
CID 113434111
7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 113318547
6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine
CID 78906295

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)but-2-ene-1-thiol?
The IUPAC name of (E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)but-2-ene-1-thiol (CID 115479514) is (E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)but-2-ene-1-thiol.
What is the SMILES notation for (E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)but-2-ene-1-thiol?
The canonical SMILES for (E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)but-2-ene-1-thiol is SC/C=C/CSc1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)but-2-ene-1-thiol?
The InChIKey is XYKYMPNFVFMGFT-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H14O2S2/c15-7-1-2-8-16-10-3-4-11-12(9-10)14-6-5-13-11/h1-4,9,15H,5-8H2/b2-1+.
What are the key properties of (E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)but-2-ene-1-thiol?
(E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)but-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 (E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)but-2-ene-1-thiol is sourced from PubChem (CID 115479514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).