3-sulfanyl-7aH-2-benzofuran-1-one

C8H6O2S — CID 141079473

IUPAC3-sulfanyl-7aH-2-benzofuran-1-one
SMILESO=C1OC(S)=C2C=CC=CC12
InChIInChI=1S/C8H6O2S/c9-7-5-3-1-2-4-6(5)8(11)10-7/h1-5,11H
InChIKeyASQKSBRWBNIPCW-UHFFFAOYSA-N
MW166.20 g/mol
LogP1.43
Rot. Bonds

About 3-sulfanyl-7aH-2-benzofuran-1-one

3-sulfanyl-7aH-2-benzofuran-1-one (PubChem CID 141079473) has the molecular formula C8H6O2S and a molecular weight of 166.20 g/mol. Its IUPAC name is 3-sulfanyl-7aH-2-benzofuran-1-one.

Molecular Properties

Compound Name3-sulfanyl-7aH-2-benzofuran-1-one
PubChem CID141079473
Molecular FormulaC8H6O2S
Molecular Weight166.20 g/mol
Exact Mass166.01
IUPAC Name3-sulfanyl-7aH-2-benzofuran-1-one
SMILESO=C1OC(S)=C2C=CC=CC12
InChIInChI=1S/C8H6O2S/c9-7-5-3-1-2-4-6(5)8(11)10-7/h1-5,11H
InChIKeyASQKSBRWBNIPCW-UHFFFAOYSA-N
XLogP1.43
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 141369009
4-chloro-8aH-naphthalen-1-one
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CID 71303285
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Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-7aH-2-benzofuran-1-one?
The IUPAC name of 3-sulfanyl-7aH-2-benzofuran-1-one (CID 141079473) is 3-sulfanyl-7aH-2-benzofuran-1-one.
What is the SMILES notation for 3-sulfanyl-7aH-2-benzofuran-1-one?
The canonical SMILES for 3-sulfanyl-7aH-2-benzofuran-1-one is O=C1OC(S)=C2C=CC=CC12.
What is the InChIKey of 3-sulfanyl-7aH-2-benzofuran-1-one?
The InChIKey is ASQKSBRWBNIPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2S/c9-7-5-3-1-2-4-6(5)8(11)10-7/h1-5,11H.
What are the key properties of 3-sulfanyl-7aH-2-benzofuran-1-one?
3-sulfanyl-7aH-2-benzofuran-1-one has a molecular weight of 166.20 g/mol, XLogP of 1.43, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-7aH-2-benzofuran-1-one is sourced from PubChem (CID 141079473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).