methyl 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfanyl)propanoate

C10H17F3O2S — CID 87112804

IUPACmethyl 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfanyl)propanoate
SMILESCOC(=O)C(C)(C)CSCCCC(F)(F)F
InChIInChI=1S/C10H17F3O2S/c1-9(2,8(14)15-3)7-16-6-4-5-10(11,12)13/h4-7H2,1-3H3
InChIKeyFNXBQMKYQQIELK-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.26
Rot. Bonds6

About methyl 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfanyl)propanoate

methyl 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfanyl)propanoate (PubChem CID 87112804) has the molecular formula C10H17F3O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfanyl)propanoate
PubChem CID87112804
Molecular FormulaC10H17F3O2S
Molecular Weight258.30 g/mol
Exact Mass258.09
IUPAC Namemethyl 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfanyl)propanoate
SMILESCOC(=O)C(C)(C)CSCCCC(F)(F)F
InChIInChI=1S/C10H17F3O2S/c1-9(2,8(14)15-3)7-16-6-4-5-10(11,12)13/h4-7H2,1-3H3
InChIKeyFNXBQMKYQQIELK-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfanyl)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfanyl)propanoate (CID 87112804) is methyl 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfanyl)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfanyl)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfanyl)propanoate is COC(=O)C(C)(C)CSCCCC(F)(F)F.
What is the InChIKey of methyl 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfanyl)propanoate?
The InChIKey is FNXBQMKYQQIELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O2S/c1-9(2,8(14)15-3)7-16-6-4-5-10(11,12)13/h4-7H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfanyl)propanoate?
methyl 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfanyl)propanoate has a molecular weight of 258.30 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfanyl)propanoate is sourced from PubChem (CID 87112804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).