ethane;2-methyl-1-benzofuran-5-thiol

C13H20OS — CID 142617284

IUPACethane;2-methyl-1-benzofuran-5-thiol
SMILESCC.CC.Cc1cc2cc(S)ccc2o1
InChIInChI=1S/C9H8OS.2C2H6/c1-6-4-7-5-8(11)2-3-9(7)10-6;2*1-2/h2-5,11H,1H3;2*1-2H3
InChIKeyWFZOMVGBPPZZTI-UHFFFAOYSA-N
MW224.37 g/mol
LogP5.08
Rot. Bonds

About ethane;2-methyl-1-benzofuran-5-thiol

ethane;2-methyl-1-benzofuran-5-thiol (PubChem CID 142617284) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is ethane;2-methyl-1-benzofuran-5-thiol.

Molecular Properties

Compound Nameethane;2-methyl-1-benzofuran-5-thiol
PubChem CID142617284
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Nameethane;2-methyl-1-benzofuran-5-thiol
SMILESCC.CC.Cc1cc2cc(S)ccc2o1
InChIInChI=1S/C9H8OS.2C2H6/c1-6-4-7-5-8(11)2-3-9(7)10-6;2*1-2/h2-5,11H,1H3;2*1-2H3
InChIKeyWFZOMVGBPPZZTI-UHFFFAOYSA-N
XLogP5.08
TPSA13.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.37
LogP ≤ 55.08
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-methyl-1-benzofuran-6-thiol
CID 142143307
5-isothiocyanato-2-methyl-1-benzofuran
CID 12047819
(2-methyl-1-benzofuran-5-yl)hydrazine
CID 45122640
5-ethoxy-2-methyl-1-benzofuran
CID 18726834
2-methyl-7-sulfanylchromen-4-one
CID 15171696
CID 159547054
CID 159547054
ethane;2-methyl-1-benzofuran-6-amine
CID 168913967
(E)-but-2-ene;ethane;2-methyl-1-benzofuran
CID 143997020
2-methyl-1,3-benzoxazole-5-thiol
CID 83529189
ethane;2-methylfuro[3,2-c]pyridine
CID 176973966
2-methyl-1-benzofuran-5-sulfonic acid;hydrochloride
CID 174522856
6,7-dimethylnaphthalene-2-thiol;ethane
CID 143677579

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-1-benzofuran-5-thiol?
The IUPAC name of ethane;2-methyl-1-benzofuran-5-thiol (CID 142617284) is ethane;2-methyl-1-benzofuran-5-thiol.
What is the SMILES notation for ethane;2-methyl-1-benzofuran-5-thiol?
The canonical SMILES for ethane;2-methyl-1-benzofuran-5-thiol is CC.CC.Cc1cc2cc(S)ccc2o1.
What is the InChIKey of ethane;2-methyl-1-benzofuran-5-thiol?
The InChIKey is WFZOMVGBPPZZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8OS.2C2H6/c1-6-4-7-5-8(11)2-3-9(7)10-6;2*1-2/h2-5,11H,1H3;2*1-2H3.
What are the key properties of ethane;2-methyl-1-benzofuran-5-thiol?
ethane;2-methyl-1-benzofuran-5-thiol has a molecular weight of 224.37 g/mol, XLogP of 5.08, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-1-benzofuran-5-thiol is sourced from PubChem (CID 142617284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).