butyl 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoate

C16H29F3O2S — CID 87340126

IUPACbutyl 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CC(C)C)SCCCCCC(F)(F)F
InChIInChI=1S/C16H29F3O2S/c1-4-5-10-21-15(20)14(12-13(2)3)22-11-8-6-7-9-16(17,18)19/h13-14H,4-12H2,1-3H3
InChIKeyPEDPBKYQYIOKOI-UHFFFAOYSA-N
MW342.47 g/mol
LogP5.60
Rot. Bonds12

About butyl 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoate

butyl 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoate (PubChem CID 87340126) has the molecular formula C16H29F3O2S and a molecular weight of 342.47 g/mol. Its IUPAC name is butyl 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoate.

Molecular Properties

Compound Namebutyl 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoate
PubChem CID87340126
Molecular FormulaC16H29F3O2S
Molecular Weight342.47 g/mol
Exact Mass342.18
IUPAC Namebutyl 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CC(C)C)SCCCCCC(F)(F)F
InChIInChI=1S/C16H29F3O2S/c1-4-5-10-21-15(20)14(12-13(2)3)22-11-8-6-7-9-16(17,18)19/h13-14H,4-12H2,1-3H3
InChIKeyPEDPBKYQYIOKOI-UHFFFAOYSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.47
LogP ≤ 55.60
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 butyl 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoate?
The IUPAC name of butyl 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoate (CID 87340126) is butyl 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoate.
What is the SMILES notation for butyl 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoate?
The canonical SMILES for butyl 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoate is CCCCOC(=O)C(CC(C)C)SCCCCCC(F)(F)F.
What is the InChIKey of butyl 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoate?
The InChIKey is PEDPBKYQYIOKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3O2S/c1-4-5-10-21-15(20)14(12-13(2)3)22-11-8-6-7-9-16(17,18)19/h13-14H,4-12H2,1-3H3.
What are the key properties of butyl 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoate?
butyl 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoate has a molecular weight of 342.47 g/mol, XLogP of 5.60, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoate is sourced from PubChem (CID 87340126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).