2-(3-fluoropropylsulfanyl)-2-methylheptanoic acid

C11H21FO2S — CID 174660211

IUPAC2-(3-fluoropropylsulfanyl)-2-methylheptanoic acid
SMILESCCCCCC(C)(SCCCF)C(=O)O
InChIInChI=1S/C11H21FO2S/c1-3-4-5-7-11(2,10(13)14)15-9-6-8-12/h3-9H2,1-2H3,(H,13,14)
InChIKeyBVWOHOOWZURYER-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.50
Rot. Bonds9

About 2-(3-fluoropropylsulfanyl)-2-methylheptanoic acid

2-(3-fluoropropylsulfanyl)-2-methylheptanoic acid (PubChem CID 174660211) has the molecular formula C11H21FO2S and a molecular weight of 236.35 g/mol. Its IUPAC name is 2-(3-fluoropropylsulfanyl)-2-methylheptanoic acid.

Molecular Properties

Compound Name2-(3-fluoropropylsulfanyl)-2-methylheptanoic acid
PubChem CID174660211
Molecular FormulaC11H21FO2S
Molecular Weight236.35 g/mol
Exact Mass236.12
IUPAC Name2-(3-fluoropropylsulfanyl)-2-methylheptanoic acid
SMILESCCCCCC(C)(SCCCF)C(=O)O
InChIInChI=1S/C11H21FO2S/c1-3-4-5-7-11(2,10(13)14)15-9-6-8-12/h3-9H2,1-2H3,(H,13,14)
InChIKeyBVWOHOOWZURYER-UHFFFAOYSA-N
XLogP3.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(3-fluoropropylsulfanyl)-2-methylheptanoic acid?
The IUPAC name of 2-(3-fluoropropylsulfanyl)-2-methylheptanoic acid (CID 174660211) is 2-(3-fluoropropylsulfanyl)-2-methylheptanoic acid.
What is the SMILES notation for 2-(3-fluoropropylsulfanyl)-2-methylheptanoic acid?
The canonical SMILES for 2-(3-fluoropropylsulfanyl)-2-methylheptanoic acid is CCCCCC(C)(SCCCF)C(=O)O.
What is the InChIKey of 2-(3-fluoropropylsulfanyl)-2-methylheptanoic acid?
The InChIKey is BVWOHOOWZURYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FO2S/c1-3-4-5-7-11(2,10(13)14)15-9-6-8-12/h3-9H2,1-2H3,(H,13,14).
What are the key properties of 2-(3-fluoropropylsulfanyl)-2-methylheptanoic acid?
2-(3-fluoropropylsulfanyl)-2-methylheptanoic acid has a molecular weight of 236.35 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropylsulfanyl)-2-methylheptanoic acid is sourced from PubChem (CID 174660211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).