methyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate

C15H17F3O2S — CID 107775979

IUPACmethyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H17F3O2S/c1-20-13(19)8-14(5-6-14)10-21-9-11-3-2-4-12(7-11)15(16,17)18/h2-4,7H,5-6,8-10H2,1H3
InChIKeyVWSVSDDJJQXTDB-UHFFFAOYSA-N
MW318.36 g/mol
LogP4.28
Rot. Bonds6

About methyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate (PubChem CID 107775979) has the molecular formula C15H17F3O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is methyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate
PubChem CID107775979
Molecular FormulaC15H17F3O2S
Molecular Weight318.36 g/mol
Exact Mass318.09
IUPAC Namemethyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H17F3O2S/c1-20-13(19)8-14(5-6-14)10-21-9-11-3-2-4-12(7-11)15(16,17)18/h2-4,7H,5-6,8-10H2,1H3
InChIKeyVWSVSDDJJQXTDB-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate 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

Ethyl 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetate
CID 4173917
Methyl 5-[(4-fluorophenyl)methylsulfanyl]-3-methylpentanoate
CID 57673242
methyl (7E)-7-[2-butyl-2-ethyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]cyclopent-3-en-1-ylidene]heptanoate
CID 139654202
methyl (7Z)-7-[2-butyl-2-ethyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]cyclopent-3-en-1-ylidene]heptanoate
CID 139654217
Ethyl 3-benzylsulfanyl-4,4,4-trifluorobutanoate
CID 12124323
Methyl {[3-(trifluoromethyl)benzyl]sulfanyl}acetate
CID 17379179
4,4,4-Trifluoro-3-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 63097931
Methyl 3-[[3-(trifluoromethyl)phenyl]methylsulfonyl]butanoate
CID 64246821
Methyl 3-[[3-(trifluoromethyl)phenyl]methylsulfinyl]butanoate
CID 64247437
Methyl 2-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfinyl]propanoate
CID 64248584
Methyl 3-[(2,3-difluorophenyl)methylsulfanyl]butanoate
CID 64261716
Methyl 3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoate
CID 64261909

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate (CID 107775979) is methyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of methyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate?
The InChIKey is VWSVSDDJJQXTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O2S/c1-20-13(19)8-14(5-6-14)10-21-9-11-3-2-4-12(7-11)15(16,17)18/h2-4,7H,5-6,8-10H2,1H3.
What are the key properties of methyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate has a molecular weight of 318.36 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107775979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).