3-methyl-2,3-dihydro-1-benzofuran-5-thiol

C9H10OS — CID 155261995

IUPAC3-methyl-2,3-dihydro-1-benzofuran-5-thiol
SMILESCC1COc2ccc(S)cc21
InChIInChI=1S/C9H10OS/c1-6-5-10-9-3-2-7(11)4-8(6)9/h2-4,6,11H,5H2,1H3
InChIKeyDBRNPGXIROPDPN-UHFFFAOYSA-N
MW166.25 g/mol
LogP2.47
Rot. Bonds

About 3-methyl-2,3-dihydro-1-benzofuran-5-thiol

3-methyl-2,3-dihydro-1-benzofuran-5-thiol (PubChem CID 155261995) has the molecular formula C9H10OS and a molecular weight of 166.25 g/mol. Its IUPAC name is 3-methyl-2,3-dihydro-1-benzofuran-5-thiol.

Molecular Properties

Compound Name3-methyl-2,3-dihydro-1-benzofuran-5-thiol
PubChem CID155261995
Molecular FormulaC9H10OS
Molecular Weight166.25 g/mol
Exact Mass166.05
IUPAC Name3-methyl-2,3-dihydro-1-benzofuran-5-thiol
SMILESCC1COc2ccc(S)cc21
InChIInChI=1S/C9H10OS/c1-6-5-10-9-3-2-7(11)4-8(6)9/h2-4,6,11H,5H2,1H3
InChIKeyDBRNPGXIROPDPN-UHFFFAOYSA-N
XLogP2.47
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methyl-2,3-dihydro-1-benzofuran-5-thiol?
The IUPAC name of 3-methyl-2,3-dihydro-1-benzofuran-5-thiol (CID 155261995) is 3-methyl-2,3-dihydro-1-benzofuran-5-thiol.
What is the SMILES notation for 3-methyl-2,3-dihydro-1-benzofuran-5-thiol?
The canonical SMILES for 3-methyl-2,3-dihydro-1-benzofuran-5-thiol is CC1COc2ccc(S)cc21.
What is the InChIKey of 3-methyl-2,3-dihydro-1-benzofuran-5-thiol?
The InChIKey is DBRNPGXIROPDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS/c1-6-5-10-9-3-2-7(11)4-8(6)9/h2-4,6,11H,5H2,1H3.
What are the key properties of 3-methyl-2,3-dihydro-1-benzofuran-5-thiol?
3-methyl-2,3-dihydro-1-benzofuran-5-thiol has a molecular weight of 166.25 g/mol, XLogP of 2.47, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3-dihydro-1-benzofuran-5-thiol is sourced from PubChem (CID 155261995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).