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

C11H21FO2S — CID 87341398

IUPACpropan-2-yl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate
SMILESCC(C)OC(=O)C(SCCCF)C(C)C
InChIInChI=1S/C11H21FO2S/c1-8(2)10(15-7-5-6-12)11(13)14-9(3)4/h8-10H,5-7H2,1-4H3
InChIKeyRHHCSIVSAOIQRD-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.06
Rot. Bonds7

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

propan-2-yl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate (PubChem CID 87341398) has the molecular formula C11H21FO2S and a molecular weight of 236.35 g/mol. Its IUPAC name is propan-2-yl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate
PubChem CID87341398
Molecular FormulaC11H21FO2S
Molecular Weight236.35 g/mol
Exact Mass236.12
IUPAC Namepropan-2-yl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate
SMILESCC(C)OC(=O)C(SCCCF)C(C)C
InChIInChI=1S/C11H21FO2S/c1-8(2)10(15-7-5-6-12)11(13)14-9(3)4/h8-10H,5-7H2,1-4H3
InChIKeyRHHCSIVSAOIQRD-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.06
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)-3-methylbutanoate?
The IUPAC name of propan-2-yl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate (CID 87341398) is propan-2-yl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for propan-2-yl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate?
The canonical SMILES for propan-2-yl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate is CC(C)OC(=O)C(SCCCF)C(C)C.
What is the InChIKey of propan-2-yl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate?
The InChIKey is RHHCSIVSAOIQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FO2S/c1-8(2)10(15-7-5-6-12)11(13)14-9(3)4/h8-10H,5-7H2,1-4H3.
What are the key properties of propan-2-yl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate?
propan-2-yl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate has a molecular weight of 236.35 g/mol, XLogP of 3.06, 7 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)-3-methylbutanoate is sourced from PubChem (CID 87341398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).