2-[2-methyl-5-(trifluoromethyl)phenyl]sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one

C14H13F3O3S — CID 24895203

IUPAC2-[2-methyl-5-(trifluoromethyl)phenyl]sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESCc1ccc(C(F)(F)F)cc1SC1CC(=O)C2OCC1O2
InChIInChI=1S/C14H13F3O3S/c1-7-2-3-8(14(15,16)17)4-11(7)21-12-5-9(18)13-19-6-10(12)20-13/h2-4,10,12-13H,5-6H2,1H3
InChIKeyNQGRDMNVRRLXGT-UHFFFAOYSA-N
MW318.32 g/mol
LogP3.19
Rot. Bonds2

About 2-[2-methyl-5-(trifluoromethyl)phenyl]sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one

2-[2-methyl-5-(trifluoromethyl)phenyl]sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 24895203) has the molecular formula C14H13F3O3S and a molecular weight of 318.32 g/mol. Its IUPAC name is 2-[2-methyl-5-(trifluoromethyl)phenyl]sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name2-[2-methyl-5-(trifluoromethyl)phenyl]sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID24895203
Molecular FormulaC14H13F3O3S
Molecular Weight318.32 g/mol
Exact Mass318.05
IUPAC Name2-[2-methyl-5-(trifluoromethyl)phenyl]sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESCc1ccc(C(F)(F)F)cc1SC1CC(=O)C2OCC1O2
InChIInChI=1S/C14H13F3O3S/c1-7-2-3-8(14(15,16)17)4-11(7)21-12-5-9(18)13-19-6-10(12)20-13/h2-4,10,12-13H,5-6H2,1H3
InChIKeyNQGRDMNVRRLXGT-UHFFFAOYSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-methyl-5-(trifluoromethyl)phenyl]sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 933264
4-[5-(Tert-butyl)-2-methylphenylthio]-7,8-dioxabicyclo[3.2.1]octan-2-one
CID 3281230
(1R,2S,5R)-2-[(5-tert-butyl-2-methylphenyl)sulfanyl]-6,8-dioxabicyclo[3.2.1]octan-4-one (non-preferred name)
CID 709491
(1S,2R,5S)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 1260804
(1S,2S,5S)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 1757059
2-(4-Methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 3835681
(1R,2R,5R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 6541848
(1R,2R,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 6546309
(1R,2R,5S)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 6978504
(1R,2S,5S)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 7001352
(1S,2R,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 7077787
(1R,2S,5S)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 7291154

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(trifluoromethyl)phenyl]sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of 2-[2-methyl-5-(trifluoromethyl)phenyl]sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 24895203) is 2-[2-methyl-5-(trifluoromethyl)phenyl]sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for 2-[2-methyl-5-(trifluoromethyl)phenyl]sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for 2-[2-methyl-5-(trifluoromethyl)phenyl]sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one is Cc1ccc(C(F)(F)F)cc1SC1CC(=O)C2OCC1O2.
What is the InChIKey of 2-[2-methyl-5-(trifluoromethyl)phenyl]sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is NQGRDMNVRRLXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O3S/c1-7-2-3-8(14(15,16)17)4-11(7)21-12-5-9(18)13-19-6-10(12)20-13/h2-4,10,12-13H,5-6H2,1H3.
What are the key properties of 2-[2-methyl-5-(trifluoromethyl)phenyl]sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
2-[2-methyl-5-(trifluoromethyl)phenyl]sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 318.32 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(trifluoromethyl)phenyl]sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 24895203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).