1,4-dihydroisothiochromen-3-one;ethane

C15H26OS — CID 90777677

IUPAC1,4-dihydroisothiochromen-3-one;ethane
SMILESCC.CC.CC.O=C1Cc2ccccc2CS1
InChIInChI=1S/C9H8OS.3C2H6/c10-9-5-7-3-1-2-4-8(7)6-11-9;3*1-2/h1-4H,5-6H2;3*1-2H3
InChIKeyMWPFSSJWXNQMRG-UHFFFAOYSA-N
MW254.44 g/mol
LogP5.08
Rot. Bonds

About 1,4-dihydroisothiochromen-3-one;ethane

1,4-dihydroisothiochromen-3-one;ethane (PubChem CID 90777677) has the molecular formula C15H26OS and a molecular weight of 254.44 g/mol. Its IUPAC name is 1,4-dihydroisothiochromen-3-one;ethane.

Molecular Properties

Compound Name1,4-dihydroisothiochromen-3-one;ethane
PubChem CID90777677
Molecular FormulaC15H26OS
Molecular Weight254.44 g/mol
Exact Mass254.17
IUPAC Name1,4-dihydroisothiochromen-3-one;ethane
SMILESCC.CC.CC.O=C1Cc2ccccc2CS1
InChIInChI=1S/C9H8OS.3C2H6/c10-9-5-7-3-1-2-4-8(7)6-11-9;3*1-2/h1-4H,5-6H2;3*1-2H3
InChIKeyMWPFSSJWXNQMRG-UHFFFAOYSA-N
XLogP5.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.44
LogP ≤ 55.08
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;ethane?
The IUPAC name of 1,4-dihydroisothiochromen-3-one;ethane (CID 90777677) is 1,4-dihydroisothiochromen-3-one;ethane.
What is the SMILES notation for 1,4-dihydroisothiochromen-3-one;ethane?
The canonical SMILES for 1,4-dihydroisothiochromen-3-one;ethane is CC.CC.CC.O=C1Cc2ccccc2CS1.
What is the InChIKey of 1,4-dihydroisothiochromen-3-one;ethane?
The InChIKey is MWPFSSJWXNQMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8OS.3C2H6/c10-9-5-7-3-1-2-4-8(7)6-11-9;3*1-2/h1-4H,5-6H2;3*1-2H3.
What are the key properties of 1,4-dihydroisothiochromen-3-one;ethane?
1,4-dihydroisothiochromen-3-one;ethane has a molecular weight of 254.44 g/mol, XLogP of 5.08, 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;ethane is sourced from PubChem (CID 90777677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).