7-methyl-6-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]chromen-2-one

C21H19F3O2S — CID 2515030

IUPAC7-methyl-6-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3cccc(C(F)(F)F)c3)c2cc1C(C)C
InChIInChI=1S/C21H19F3O2S/c1-12(2)17-10-18-14(8-20(25)26-19(18)7-13(17)3)11-27-16-6-4-5-15(9-16)21(22,23)24/h4-10,12H,11H2,1-3H3
InChIKeyIKVWLOYBCKCNHC-UHFFFAOYSA-N
MW392.44 g/mol
LogP6.54
Rot. Bonds4

About 7-methyl-6-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]chromen-2-one

7-methyl-6-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]chromen-2-one (PubChem CID 2515030) has the molecular formula C21H19F3O2S and a molecular weight of 392.44 g/mol. Its IUPAC name is 7-methyl-6-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-methyl-6-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]chromen-2-one
PubChem CID2515030
Molecular FormulaC21H19F3O2S
Molecular Weight392.44 g/mol
Exact Mass392.11
IUPAC Name7-methyl-6-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3cccc(C(F)(F)F)c3)c2cc1C(C)C
InChIInChI=1S/C21H19F3O2S/c1-12(2)17-10-18-14(8-20(25)26-19(18)7-13(17)3)11-27-16-6-4-5-15(9-16)21(22,23)24/h4-10,12H,11H2,1-3H3
InChIKeyIKVWLOYBCKCNHC-UHFFFAOYSA-N
XLogP6.54
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.44
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(trifluoromethyl)-1H-benzo[f]thieno[2,3-c]chromen-4(2H)-one
CID 2918326
5,7-Dimethyl-4-phenyl-6-[4-(trifluoromethoxy)phenyl]chromen-2-one
CID 6540220
5-Methyl-8-propan-2-yl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one
CID 6540176
5,7-Dimethyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one
CID 6540191
2-(trifluoromethyl)-2,3-dihydro-11H-benzo[h]thieno[2,3-c]chromen-11-one
CID 2917552
5,7-Dimethyl-4-phenyl-6-[4-(trifluoromethyl)phenyl]chromen-2-one
CID 6540172
5,7-Dimethyl-4-phenyl-6-[3-(trifluoromethyl)phenyl]chromen-2-one
CID 71549483
4-Methyl-7-[[3-(trifluoromethyl)phenyl]methylsulfanyl]chromen-2-one
CID 57379464
4-Methyl-7-[(3-methylphenyl)methylsulfanyl]chromen-2-one
CID 57379468
4-Methyl-7-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]chromen-2-one
CID 57379470
4,5,7-Trimethyl-6-(p-tolyl)chromen-2-one
CID 72545474
7,9-dimethyl-2-(trifluoromethyl)-1,2-dihydro-4H-thieno[2,3-c]chromen-4-one
CID 2918874

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-methyl-6-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]chromen-2-one (CID 2515030) is 7-methyl-6-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-methyl-6-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-methyl-6-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]chromen-2-one is Cc1cc2oc(=O)cc(CSc3cccc(C(F)(F)F)c3)c2cc1C(C)C.
What is the InChIKey of 7-methyl-6-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]chromen-2-one?
The InChIKey is IKVWLOYBCKCNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O2S/c1-12(2)17-10-18-14(8-20(25)26-19(18)7-13(17)3)11-27-16-6-4-5-15(9-16)21(22,23)24/h4-10,12H,11H2,1-3H3.
What are the key properties of 7-methyl-6-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]chromen-2-one?
7-methyl-6-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]chromen-2-one has a molecular weight of 392.44 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 2515030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).