propan-2-yl 2-(5-fluorohexylsulfanyl)acetate

C11H21FO2S — CID 123534682

IUPACpropan-2-yl 2-(5-fluorohexylsulfanyl)acetate
SMILESCC(F)CCCCSCC(=O)OC(C)C
InChIInChI=1S/C11H21FO2S/c1-9(2)14-11(13)8-15-7-5-4-6-10(3)12/h9-10H,4-8H2,1-3H3
InChIKeyOFBXZVNIFJPSHA-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.20
Rot. Bonds8

About propan-2-yl 2-(5-fluorohexylsulfanyl)acetate

propan-2-yl 2-(5-fluorohexylsulfanyl)acetate (PubChem CID 123534682) has the molecular formula C11H21FO2S and a molecular weight of 236.35 g/mol. Its IUPAC name is propan-2-yl 2-(5-fluorohexylsulfanyl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(5-fluorohexylsulfanyl)acetate
PubChem CID123534682
Molecular FormulaC11H21FO2S
Molecular Weight236.35 g/mol
Exact Mass236.12
IUPAC Namepropan-2-yl 2-(5-fluorohexylsulfanyl)acetate
SMILESCC(F)CCCCSCC(=O)OC(C)C
InChIInChI=1S/C11H21FO2S/c1-9(2)14-11(13)8-15-7-5-4-6-10(3)12/h9-10H,4-8H2,1-3H3
InChIKeyOFBXZVNIFJPSHA-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.20
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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Related Compounds

2-(Decylthio)ethyl acetate
CID 129727193
1-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctylsulfanyl)butan-2-yl acetate
CID 20397534
Butyl 2-(4-fluorobutylsulfanyl)propanoate
CID 87339688
2-Methylpropyl 2-(6-fluoroheptylsulfanyl)propanoate
CID 87339776
Ethyl 2-(4-fluoropentylsulfanyl)propanoate
CID 87339803
Propan-2-yl 2-(5-fluoropentylsulfanyl)pentanoate
CID 87339807
Ethyl 2-(4-fluoroheptylsulfanyl)propanoate
CID 87339844
Ethyl 2-(6,6-difluorohexylsulfanyl)propanoate
CID 87339864
Propan-2-yl 2-(4-fluorobutylsulfanyl)propanoate
CID 87339903
Methyl 2-(6-fluoroheptylsulfanyl)propanoate
CID 87339905
Methyl 2-(7-fluoroheptylsulfanyl)propanoate
CID 87339936
Propan-2-yl 2-(4,4-difluoroheptylsulfanyl)propanoate
CID 87339943

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(5-fluorohexylsulfanyl)acetate?
The IUPAC name of propan-2-yl 2-(5-fluorohexylsulfanyl)acetate (CID 123534682) is propan-2-yl 2-(5-fluorohexylsulfanyl)acetate.
What is the SMILES notation for propan-2-yl 2-(5-fluorohexylsulfanyl)acetate?
The canonical SMILES for propan-2-yl 2-(5-fluorohexylsulfanyl)acetate is CC(F)CCCCSCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(5-fluorohexylsulfanyl)acetate?
The InChIKey is OFBXZVNIFJPSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FO2S/c1-9(2)14-11(13)8-15-7-5-4-6-10(3)12/h9-10H,4-8H2,1-3H3.
What are the key properties of propan-2-yl 2-(5-fluorohexylsulfanyl)acetate?
propan-2-yl 2-(5-fluorohexylsulfanyl)acetate has a molecular weight of 236.35 g/mol, XLogP of 3.20, 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-(5-fluorohexylsulfanyl)acetate is sourced from PubChem (CID 123534682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).