1-(2,3-dihydro-1-benzofuran-5-yl)-3-sulfanylpropane-1,2-diol

C11H14O3S — CID 170820027

IUPAC1-(2,3-dihydro-1-benzofuran-5-yl)-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1ccc2c(c1)CCO2
InChIInChI=1S/C11H14O3S/c12-9(6-15)11(13)8-1-2-10-7(5-8)3-4-14-10/h1-2,5,9,11-13,15H,3-4,6H2
InChIKeyNAXUYNZCEFPFSL-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.95
Rot. Bonds3

About 1-(2,3-dihydro-1-benzofuran-5-yl)-3-sulfanylpropane-1,2-diol

1-(2,3-dihydro-1-benzofuran-5-yl)-3-sulfanylpropane-1,2-diol (PubChem CID 170820027) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-yl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-5-yl)-3-sulfanylpropane-1,2-diol
PubChem CID170820027
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name1-(2,3-dihydro-1-benzofuran-5-yl)-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1ccc2c(c1)CCO2
InChIInChI=1S/C11H14O3S/c12-9(6-15)11(13)8-1-2-10-7(5-8)3-4-14-10/h1-2,5,9,11-13,15H,3-4,6H2
InChIKeyNAXUYNZCEFPFSL-UHFFFAOYSA-N
XLogP0.95
TPSA49.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-yl)butane-1,2-diol
CID 103454434
1-(2,3-dihydro-1-benzofuran-5-yl)-4-(methylamino)butane-1,2-diol
CID 171890368
4-azido-1-(2,3-dihydro-1-benzofuran-5-yl)butane-1,2-diol
CID 171879616
3-(2,3-dihydro-1-benzofuran-5-yl)-3-hydroxy-2-methylpropanenitrile
CID 79131894
2,3-dihydro-1-benzofuran-5-yl-(3,5-dimethylphenyl)methanol
CID 61099414
1-(2,3-dihydro-1-benzofuran-5-yl)butan-1-ol
CID 61100081
3-amino-2-(3-bromophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-1-ol
CID 65187604
2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyacetamide
CID 62225836
(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)ethanol
CID 66513598
3-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-fluorophenyl)propan-1-ol
CID 65185260
1-(2,3-dihydro-1-benzofuran-5-yl)-2-methoxyethanol
CID 79567949
1-(2,3-dihydro-1-benzofuran-5-yl)but-3-en-1-ol
CID 79734096

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-3-sulfanylpropane-1,2-diol (CID 170820027) is 1-(2,3-dihydro-1-benzofuran-5-yl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-5-yl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-5-yl)-3-sulfanylpropane-1,2-diol is OC(CS)C(O)c1ccc2c(c1)CCO2.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-yl)-3-sulfanylpropane-1,2-diol?
The InChIKey is NAXUYNZCEFPFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c12-9(6-15)11(13)8-1-2-10-7(5-8)3-4-14-10/h1-2,5,9,11-13,15H,3-4,6H2.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-yl)-3-sulfanylpropane-1,2-diol?
1-(2,3-dihydro-1-benzofuran-5-yl)-3-sulfanylpropane-1,2-diol has a molecular weight of 226.30 g/mol, XLogP of 0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-5-yl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).