3,4-bis(phenylsulfanyl)chromen-2-one

C21H14O2S2 — CID 3124979

IUPAC3,4-bis(phenylsulfanyl)chromen-2-one
SMILESO=c1oc2ccccc2c(Sc2ccccc2)c1Sc1ccccc1
InChIInChI=1S/C21H14O2S2/c22-21-20(25-16-11-5-2-6-12-16)19(24-15-9-3-1-4-10-15)17-13-7-8-14-18(17)23-21/h1-14H
InChIKeyNWBKIWZTIULYMT-UHFFFAOYSA-N
MW362.48 g/mol
LogP6.10
Rot. Bonds4

About 3,4-bis(phenylsulfanyl)chromen-2-one

3,4-bis(phenylsulfanyl)chromen-2-one (PubChem CID 3124979) has the molecular formula C21H14O2S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 3,4-bis(phenylsulfanyl)chromen-2-one.

Molecular Properties

Compound Name3,4-bis(phenylsulfanyl)chromen-2-one
PubChem CID3124979
Molecular FormulaC21H14O2S2
Molecular Weight362.48 g/mol
Exact Mass362.04
IUPAC Name3,4-bis(phenylsulfanyl)chromen-2-one
SMILESO=c1oc2ccccc2c(Sc2ccccc2)c1Sc1ccccc1
InChIInChI=1S/C21H14O2S2/c22-21-20(25-16-11-5-2-6-12-16)19(24-15-9-3-1-4-10-15)17-13-7-8-14-18(17)23-21/h1-14H
InChIKeyNWBKIWZTIULYMT-UHFFFAOYSA-N
XLogP6.10
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.48
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(phenylsulfanyl)chromen-2-one?
The IUPAC name of 3,4-bis(phenylsulfanyl)chromen-2-one (CID 3124979) is 3,4-bis(phenylsulfanyl)chromen-2-one.
What is the SMILES notation for 3,4-bis(phenylsulfanyl)chromen-2-one?
The canonical SMILES for 3,4-bis(phenylsulfanyl)chromen-2-one is O=c1oc2ccccc2c(Sc2ccccc2)c1Sc1ccccc1.
What is the InChIKey of 3,4-bis(phenylsulfanyl)chromen-2-one?
The InChIKey is NWBKIWZTIULYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O2S2/c22-21-20(25-16-11-5-2-6-12-16)19(24-15-9-3-1-4-10-15)17-13-7-8-14-18(17)23-21/h1-14H.
What are the key properties of 3,4-bis(phenylsulfanyl)chromen-2-one?
3,4-bis(phenylsulfanyl)chromen-2-one has a molecular weight of 362.48 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(phenylsulfanyl)chromen-2-one is sourced from PubChem (CID 3124979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).