propan-2-yl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate

C12H22F2O2S — CID 87340145

IUPACpropan-2-yl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate
SMILESCC(C)CC(SCCC(F)F)C(=O)OC(C)C
InChIInChI=1S/C12H22F2O2S/c1-8(2)7-10(12(15)16-9(3)4)17-6-5-11(13)14/h8-11H,5-7H2,1-4H3
InChIKeyNTVHUPLXMAMRSU-UHFFFAOYSA-N
MW268.37 g/mol
LogP3.74
Rot. Bonds8

About propan-2-yl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate

propan-2-yl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate (PubChem CID 87340145) has the molecular formula C12H22F2O2S and a molecular weight of 268.37 g/mol. Its IUPAC name is propan-2-yl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate
PubChem CID87340145
Molecular FormulaC12H22F2O2S
Molecular Weight268.37 g/mol
Exact Mass268.13
IUPAC Namepropan-2-yl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate
SMILESCC(C)CC(SCCC(F)F)C(=O)OC(C)C
InChIInChI=1S/C12H22F2O2S/c1-8(2)7-10(12(15)16-9(3)4)17-6-5-11(13)14/h8-11H,5-7H2,1-4H3
InChIKeyNTVHUPLXMAMRSU-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 53.74
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-difluoropropylsulfanyl)-4-methylpentanoate?
The IUPAC name of propan-2-yl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate (CID 87340145) is propan-2-yl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for propan-2-yl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate?
The canonical SMILES for propan-2-yl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate is CC(C)CC(SCCC(F)F)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate?
The InChIKey is NTVHUPLXMAMRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2O2S/c1-8(2)7-10(12(15)16-9(3)4)17-6-5-11(13)14/h8-11H,5-7H2,1-4H3.
What are the key properties of propan-2-yl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate?
propan-2-yl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate has a molecular weight of 268.37 g/mol, XLogP of 3.74, 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-difluoropropylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87340145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).