1,4-dihydroisothiochromen-3-one

C9H8OS — CID 13145364

IUPAC1,4-dihydroisothiochromen-3-one
SMILESO=C1Cc2ccccc2CS1
InChIInChI=1S/C9H8OS/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2
InChIKeyLVTCUEJYCFOIFM-UHFFFAOYSA-N
MW164.23 g/mol
LogP2.00
Rot. Bonds

About 1,4-dihydroisothiochromen-3-one

1,4-dihydroisothiochromen-3-one (PubChem CID 13145364) has the molecular formula C9H8OS and a molecular weight of 164.23 g/mol. Its IUPAC name is 1,4-dihydroisothiochromen-3-one.

Molecular Properties

Compound Name1,4-dihydroisothiochromen-3-one
PubChem CID13145364
Molecular FormulaC9H8OS
Molecular Weight164.23 g/mol
Exact Mass164.03
IUPAC Name1,4-dihydroisothiochromen-3-one
SMILESO=C1Cc2ccccc2CS1
InChIInChI=1S/C9H8OS/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2
InChIKeyLVTCUEJYCFOIFM-UHFFFAOYSA-N
XLogP2.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroisothiochromen-3-one?
The IUPAC name of 1,4-dihydroisothiochromen-3-one (CID 13145364) is 1,4-dihydroisothiochromen-3-one.
What is the SMILES notation for 1,4-dihydroisothiochromen-3-one?
The canonical SMILES for 1,4-dihydroisothiochromen-3-one is O=C1Cc2ccccc2CS1.
What is the InChIKey of 1,4-dihydroisothiochromen-3-one?
The InChIKey is LVTCUEJYCFOIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8OS/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2.
What are the key properties of 1,4-dihydroisothiochromen-3-one?
1,4-dihydroisothiochromen-3-one has a molecular weight of 164.23 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroisothiochromen-3-one is sourced from PubChem (CID 13145364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).