2,3-dihydro-1-benzofuran-5-ylmethanethiol

C9H10OS — CID 79885132

IUPAC2,3-dihydro-1-benzofuran-5-ylmethanethiol
SMILESSCc1ccc2c(c1)CCO2
InChIInChI=1S/C9H10OS/c11-6-7-1-2-9-8(5-7)3-4-10-9/h1-2,5,11H,3-4,6H2
InChIKeyXVUFDETZPHITBG-UHFFFAOYSA-N
MW166.25 g/mol
LogP2.05
Rot. Bonds1

About 2,3-dihydro-1-benzofuran-5-ylmethanethiol

2,3-dihydro-1-benzofuran-5-ylmethanethiol (PubChem CID 79885132) has the molecular formula C9H10OS and a molecular weight of 166.25 g/mol. Its IUPAC name is 2,3-dihydro-1-benzofuran-5-ylmethanethiol.

Molecular Properties

Compound Name2,3-dihydro-1-benzofuran-5-ylmethanethiol
PubChem CID79885132
Molecular FormulaC9H10OS
Molecular Weight166.25 g/mol
Exact Mass166.05
IUPAC Name2,3-dihydro-1-benzofuran-5-ylmethanethiol
SMILESSCc1ccc2c(c1)CCO2
InChIInChI=1S/C9H10OS/c11-6-7-1-2-9-8(5-7)3-4-10-9/h1-2,5,11H,3-4,6H2
InChIKeyXVUFDETZPHITBG-UHFFFAOYSA-N
XLogP2.05
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dihydro-1-benzofuran-5-ylmethylamino)methanethiol
CID 59518007
5-(chloromethyl)-2,3-dihydro-1-benzofuran
CID 11789614
2,3-dihydro-1-benzofuran-5-ylmethylazanium
CID 6932006
magnesium;5-ethyl-2,3-dihydro-1-benzofuran;bromide
CID 156847219
2-(2,3-dihydro-1-benzofuran-5-yl)acetonitrile
CID 10986528
5-(oxiran-2-ylmethyl)-2,3-dihydro-1-benzofuran
CID 104545326
2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 7130264
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-sulfanylacetamide
CID 115167217
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]propane-1-thiol
CID 115225274
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylmethanediamine
CID 115226278
5-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran
CID 83481552
[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methanol
CID 115229208

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzofuran-5-ylmethanethiol?
The IUPAC name of 2,3-dihydro-1-benzofuran-5-ylmethanethiol (CID 79885132) is 2,3-dihydro-1-benzofuran-5-ylmethanethiol.
What is the SMILES notation for 2,3-dihydro-1-benzofuran-5-ylmethanethiol?
The canonical SMILES for 2,3-dihydro-1-benzofuran-5-ylmethanethiol is SCc1ccc2c(c1)CCO2.
What is the InChIKey of 2,3-dihydro-1-benzofuran-5-ylmethanethiol?
The InChIKey is XVUFDETZPHITBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS/c11-6-7-1-2-9-8(5-7)3-4-10-9/h1-2,5,11H,3-4,6H2.
What are the key properties of 2,3-dihydro-1-benzofuran-5-ylmethanethiol?
2,3-dihydro-1-benzofuran-5-ylmethanethiol has a molecular weight of 166.25 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzofuran-5-ylmethanethiol is sourced from PubChem (CID 79885132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).