methyl 2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate

C10H13F3O2S — CID 59378487

IUPACmethyl 2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate
SMILESC#CCCC(SCCC(F)(F)F)C(=O)OC
InChIInChI=1S/C10H13F3O2S/c1-3-4-5-8(9(14)15-2)16-7-6-10(11,12)13/h1,8H,4-7H2,2H3
InChIKeyOBFFRMCCTRZLDX-UHFFFAOYSA-N
MW254.27 g/mol
LogP2.63
Rot. Bonds6

About methyl 2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate

methyl 2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate (PubChem CID 59378487) has the molecular formula C10H13F3O2S and a molecular weight of 254.27 g/mol. Its IUPAC name is methyl 2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate.

Molecular Properties

Compound Namemethyl 2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate
PubChem CID59378487
Molecular FormulaC10H13F3O2S
Molecular Weight254.27 g/mol
Exact Mass254.06
IUPAC Namemethyl 2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate
SMILESC#CCCC(SCCC(F)(F)F)C(=O)OC
InChIInChI=1S/C10H13F3O2S/c1-3-4-5-8(9(14)15-2)16-7-6-10(11,12)13/h1,8H,4-7H2,2H3
InChIKeyOBFFRMCCTRZLDX-UHFFFAOYSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate?
The IUPAC name of methyl 2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate (CID 59378487) is methyl 2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate.
What is the SMILES notation for methyl 2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate?
The canonical SMILES for methyl 2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate is C#CCCC(SCCC(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate?
The InChIKey is OBFFRMCCTRZLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O2S/c1-3-4-5-8(9(14)15-2)16-7-6-10(11,12)13/h1,8H,4-7H2,2H3.
What are the key properties of methyl 2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate?
methyl 2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate has a molecular weight of 254.27 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate is sourced from PubChem (CID 59378487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).