(2-oxo-4a,8a-dihydrochromen-3-yl)-diphenylsulfanium

C21H17O2S+ — CID 153431264

IUPAC(2-oxo-4a,8a-dihydrochromen-3-yl)-diphenylsulfanium
SMILESO=C1OC2C=CC=CC2C=C1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17O2S/c22-21-20(15-16-9-7-8-14-19(16)23-21)24(17-10-3-1-4-11-17)18-12-5-2-6-13-18/h1-16,19H/q+1
InChIKeyDXTYXAHVJQVECU-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.27
Rot. Bonds3

About (2-oxo-4a,8a-dihydrochromen-3-yl)-diphenylsulfanium

(2-oxo-4a,8a-dihydrochromen-3-yl)-diphenylsulfanium (PubChem CID 153431264) has the molecular formula C21H17O2S+ and a molecular weight of 333.43 g/mol. Its IUPAC name is (2-oxo-4a,8a-dihydrochromen-3-yl)-diphenylsulfanium.

Molecular Properties

Compound Name(2-oxo-4a,8a-dihydrochromen-3-yl)-diphenylsulfanium
PubChem CID153431264
Molecular FormulaC21H17O2S+
Molecular Weight333.43 g/mol
Exact Mass333.09
IUPAC Name(2-oxo-4a,8a-dihydrochromen-3-yl)-diphenylsulfanium
SMILESO=C1OC2C=CC=CC2C=C1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17O2S/c22-21-20(15-16-9-7-8-14-19(16)23-21)24(17-10-3-1-4-11-17)18-12-5-2-6-13-18/h1-16,19H/q+1
InChIKeyDXTYXAHVJQVECU-UHFFFAOYSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-4a,8a-dihydrochromen-3-yl)-diphenylsulfanium?
The IUPAC name of (2-oxo-4a,8a-dihydrochromen-3-yl)-diphenylsulfanium (CID 153431264) is (2-oxo-4a,8a-dihydrochromen-3-yl)-diphenylsulfanium.
What is the SMILES notation for (2-oxo-4a,8a-dihydrochromen-3-yl)-diphenylsulfanium?
The canonical SMILES for (2-oxo-4a,8a-dihydrochromen-3-yl)-diphenylsulfanium is O=C1OC2C=CC=CC2C=C1[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of (2-oxo-4a,8a-dihydrochromen-3-yl)-diphenylsulfanium?
The InChIKey is DXTYXAHVJQVECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17O2S/c22-21-20(15-16-9-7-8-14-19(16)23-21)24(17-10-3-1-4-11-17)18-12-5-2-6-13-18/h1-16,19H/q+1.
What are the key properties of (2-oxo-4a,8a-dihydrochromen-3-yl)-diphenylsulfanium?
(2-oxo-4a,8a-dihydrochromen-3-yl)-diphenylsulfanium has a molecular weight of 333.43 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-4a,8a-dihydrochromen-3-yl)-diphenylsulfanium is sourced from PubChem (CID 153431264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).