2-[1-(3-fluoropropylsulfanylmethyl)cyclopropyl]acetic acid

C9H15FO2S — CID 81106397

IUPAC2-[1-(3-fluoropropylsulfanylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCCCF)CC1
InChIInChI=1S/C9H15FO2S/c10-4-1-5-13-7-9(2-3-9)6-8(11)12/h1-7H2,(H,11,12)
InChIKeyHUEPFEQTJVQOBZ-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.33
Rot. Bonds7

About 2-[1-(3-fluoropropylsulfanylmethyl)cyclopropyl]acetic acid

2-[1-(3-fluoropropylsulfanylmethyl)cyclopropyl]acetic acid (PubChem CID 81106397) has the molecular formula C9H15FO2S and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-[1-(3-fluoropropylsulfanylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-fluoropropylsulfanylmethyl)cyclopropyl]acetic acid
PubChem CID81106397
Molecular FormulaC9H15FO2S
Molecular Weight206.28 g/mol
Exact Mass206.08
IUPAC Name2-[1-(3-fluoropropylsulfanylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCCCF)CC1
InChIInChI=1S/C9H15FO2S/c10-4-1-5-13-7-9(2-3-9)6-8(11)12/h1-7H2,(H,11,12)
InChIKeyHUEPFEQTJVQOBZ-UHFFFAOYSA-N
XLogP2.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.33
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-[1-(3-fluoropropylsulfanylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(3-fluoropropylsulfanylmethyl)cyclopropyl]acetic acid (CID 81106397) is 2-[1-(3-fluoropropylsulfanylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(3-fluoropropylsulfanylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(3-fluoropropylsulfanylmethyl)cyclopropyl]acetic acid is O=C(O)CC1(CSCCCF)CC1.
What is the InChIKey of 2-[1-(3-fluoropropylsulfanylmethyl)cyclopropyl]acetic acid?
The InChIKey is HUEPFEQTJVQOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO2S/c10-4-1-5-13-7-9(2-3-9)6-8(11)12/h1-7H2,(H,11,12).
What are the key properties of 2-[1-(3-fluoropropylsulfanylmethyl)cyclopropyl]acetic acid?
2-[1-(3-fluoropropylsulfanylmethyl)cyclopropyl]acetic acid has a molecular weight of 206.28 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluoropropylsulfanylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 81106397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).