methyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate

C10H19FO2S — CID 87340640

IUPACmethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)SCCCF
InChIInChI=1S/C10H19FO2S/c1-8(2)7-9(10(12)13-3)14-6-4-5-11/h8-9H,4-7H2,1-3H3
InChIKeyPYTBCCNWSIWZTB-UHFFFAOYSA-N
MW222.32 g/mol
LogP2.67
Rot. Bonds7

About methyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate

methyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate (PubChem CID 87340640) has the molecular formula C10H19FO2S and a molecular weight of 222.32 g/mol. Its IUPAC name is methyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate
PubChem CID87340640
Molecular FormulaC10H19FO2S
Molecular Weight222.32 g/mol
Exact Mass222.11
IUPAC Namemethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)SCCCF
InChIInChI=1S/C10H19FO2S/c1-8(2)7-9(10(12)13-3)14-6-4-5-11/h8-9H,4-7H2,1-3H3
InChIKeyPYTBCCNWSIWZTB-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.32
LogP ≤ 52.67
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 methyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate?
The IUPAC name of methyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate (CID 87340640) is methyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate?
The canonical SMILES for methyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate is COC(=O)C(CC(C)C)SCCCF.
What is the InChIKey of methyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate?
The InChIKey is PYTBCCNWSIWZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19FO2S/c1-8(2)7-9(10(12)13-3)14-6-4-5-11/h8-9H,4-7H2,1-3H3.
What are the key properties of methyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate?
methyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate has a molecular weight of 222.32 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87340640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).