3-(methylsulfanylmethyl)chromen-2-one

C11H10O2S — CID 153009750

IUPAC3-(methylsulfanylmethyl)chromen-2-one
SMILESCSCc1cc2ccccc2oc1=O
InChIInChI=1S/C11H10O2S/c1-14-7-9-6-8-4-2-3-5-10(8)13-11(9)12/h2-6H,7H2,1H3
InChIKeyUZVAHXXSTGNTCM-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.66
Rot. Bonds2

About 3-(methylsulfanylmethyl)chromen-2-one

3-(methylsulfanylmethyl)chromen-2-one (PubChem CID 153009750) has the molecular formula C11H10O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)chromen-2-one.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)chromen-2-one
PubChem CID153009750
Molecular FormulaC11H10O2S
Molecular Weight206.27 g/mol
Exact Mass206.04
IUPAC Name3-(methylsulfanylmethyl)chromen-2-one
SMILESCSCc1cc2ccccc2oc1=O
InChIInChI=1S/C11H10O2S/c1-14-7-9-6-8-4-2-3-5-10(8)13-11(9)12/h2-6H,7H2,1H3
InChIKeyUZVAHXXSTGNTCM-UHFFFAOYSA-N
XLogP2.66
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(methylsulfanylmethyl)chromen-2-one?
The IUPAC name of 3-(methylsulfanylmethyl)chromen-2-one (CID 153009750) is 3-(methylsulfanylmethyl)chromen-2-one.
What is the SMILES notation for 3-(methylsulfanylmethyl)chromen-2-one?
The canonical SMILES for 3-(methylsulfanylmethyl)chromen-2-one is CSCc1cc2ccccc2oc1=O.
What is the InChIKey of 3-(methylsulfanylmethyl)chromen-2-one?
The InChIKey is UZVAHXXSTGNTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2S/c1-14-7-9-6-8-4-2-3-5-10(8)13-11(9)12/h2-6H,7H2,1H3.
What are the key properties of 3-(methylsulfanylmethyl)chromen-2-one?
3-(methylsulfanylmethyl)chromen-2-one has a molecular weight of 206.27 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)chromen-2-one is sourced from PubChem (CID 153009750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).