propan-2-yl 2-(3-fluoropropylsulfanyl)propanoate

C9H17FO2S — CID 87340944

IUPACpropan-2-yl 2-(3-fluoropropylsulfanyl)propanoate
SMILESCC(C)OC(=O)C(C)SCCCF
InChIInChI=1S/C9H17FO2S/c1-7(2)12-9(11)8(3)13-6-4-5-10/h7-8H,4-6H2,1-3H3
InChIKeyNCTAMKSBJHAARI-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.42
Rot. Bonds6

About propan-2-yl 2-(3-fluoropropylsulfanyl)propanoate

propan-2-yl 2-(3-fluoropropylsulfanyl)propanoate (PubChem CID 87340944) has the molecular formula C9H17FO2S and a molecular weight of 208.30 g/mol. Its IUPAC name is propan-2-yl 2-(3-fluoropropylsulfanyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(3-fluoropropylsulfanyl)propanoate
PubChem CID87340944
Molecular FormulaC9H17FO2S
Molecular Weight208.30 g/mol
Exact Mass208.09
IUPAC Namepropan-2-yl 2-(3-fluoropropylsulfanyl)propanoate
SMILESCC(C)OC(=O)C(C)SCCCF
InChIInChI=1S/C9H17FO2S/c1-7(2)12-9(11)8(3)13-6-4-5-10/h7-8H,4-6H2,1-3H3
InChIKeyNCTAMKSBJHAARI-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.42
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 propan-2-yl 2-(3-fluoropropylsulfanyl)propanoate?
The IUPAC name of propan-2-yl 2-(3-fluoropropylsulfanyl)propanoate (CID 87340944) is propan-2-yl 2-(3-fluoropropylsulfanyl)propanoate.
What is the SMILES notation for propan-2-yl 2-(3-fluoropropylsulfanyl)propanoate?
The canonical SMILES for propan-2-yl 2-(3-fluoropropylsulfanyl)propanoate is CC(C)OC(=O)C(C)SCCCF.
What is the InChIKey of propan-2-yl 2-(3-fluoropropylsulfanyl)propanoate?
The InChIKey is NCTAMKSBJHAARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO2S/c1-7(2)12-9(11)8(3)13-6-4-5-10/h7-8H,4-6H2,1-3H3.
What are the key properties of propan-2-yl 2-(3-fluoropropylsulfanyl)propanoate?
propan-2-yl 2-(3-fluoropropylsulfanyl)propanoate has a molecular weight of 208.30 g/mol, XLogP of 2.42, 6 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-fluoropropylsulfanyl)propanoate is sourced from PubChem (CID 87340944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).