propan-2-yl 2-(3,3,3-trifluoropropylsulfanyl)hexanoate

C12H21F3O2S — CID 87340536

IUPACpropan-2-yl 2-(3,3,3-trifluoropropylsulfanyl)hexanoate
SMILESCCCCC(SCCC(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C12H21F3O2S/c1-4-5-6-10(11(16)17-9(2)3)18-8-7-12(13,14)15/h9-10H,4-8H2,1-3H3
InChIKeyHZVKBIPUXKDASI-UHFFFAOYSA-N
MW286.36 g/mol
LogP4.18
Rot. Bonds8

About propan-2-yl 2-(3,3,3-trifluoropropylsulfanyl)hexanoate

propan-2-yl 2-(3,3,3-trifluoropropylsulfanyl)hexanoate (PubChem CID 87340536) has the molecular formula C12H21F3O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is propan-2-yl 2-(3,3,3-trifluoropropylsulfanyl)hexanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(3,3,3-trifluoropropylsulfanyl)hexanoate
PubChem CID87340536
Molecular FormulaC12H21F3O2S
Molecular Weight286.36 g/mol
Exact Mass286.12
IUPAC Namepropan-2-yl 2-(3,3,3-trifluoropropylsulfanyl)hexanoate
SMILESCCCCC(SCCC(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C12H21F3O2S/c1-4-5-6-10(11(16)17-9(2)3)18-8-7-12(13,14)15/h9-10H,4-8H2,1-3H3
InChIKeyHZVKBIPUXKDASI-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3,3,3-trifluoropropylsulfanyl)hexanoate?
The IUPAC name of propan-2-yl 2-(3,3,3-trifluoropropylsulfanyl)hexanoate (CID 87340536) is propan-2-yl 2-(3,3,3-trifluoropropylsulfanyl)hexanoate.
What is the SMILES notation for propan-2-yl 2-(3,3,3-trifluoropropylsulfanyl)hexanoate?
The canonical SMILES for propan-2-yl 2-(3,3,3-trifluoropropylsulfanyl)hexanoate is CCCCC(SCCC(F)(F)F)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(3,3,3-trifluoropropylsulfanyl)hexanoate?
The InChIKey is HZVKBIPUXKDASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O2S/c1-4-5-6-10(11(16)17-9(2)3)18-8-7-12(13,14)15/h9-10H,4-8H2,1-3H3.
What are the key properties of propan-2-yl 2-(3,3,3-trifluoropropylsulfanyl)hexanoate?
propan-2-yl 2-(3,3,3-trifluoropropylsulfanyl)hexanoate has a molecular weight of 286.36 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3,3,3-trifluoropropylsulfanyl)hexanoate is sourced from PubChem (CID 87340536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).