2-[1-(3,3,3-trifluoropropylsulfanylmethyl)cyclopropyl]acetic acid

C9H13F3O2S — CID 65443900

IUPAC2-[1-(3,3,3-trifluoropropylsulfanylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCCC(F)(F)F)CC1
InChIInChI=1S/C9H13F3O2S/c10-9(11,12)3-4-15-6-8(1-2-8)5-7(13)14/h1-6H2,(H,13,14)
InChIKeyOTSNSINWXWSCAM-UHFFFAOYSA-N
MW242.26 g/mol
LogP2.93
Rot. Bonds6

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

2-[1-(3,3,3-trifluoropropylsulfanylmethyl)cyclopropyl]acetic acid (PubChem CID 65443900) has the molecular formula C9H13F3O2S and a molecular weight of 242.26 g/mol. Its IUPAC name is 2-[1-(3,3,3-trifluoropropylsulfanylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(3,3,3-trifluoropropylsulfanylmethyl)cyclopropyl]acetic acid
PubChem CID65443900
Molecular FormulaC9H13F3O2S
Molecular Weight242.26 g/mol
Exact Mass242.06
IUPAC Name2-[1-(3,3,3-trifluoropropylsulfanylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCCC(F)(F)F)CC1
InChIInChI=1S/C9H13F3O2S/c10-9(11,12)3-4-15-6-8(1-2-8)5-7(13)14/h1-6H2,(H,13,14)
InChIKeyOTSNSINWXWSCAM-UHFFFAOYSA-N
XLogP2.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 52.93
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-(3,3,3-trifluoropropylsulfanylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(3,3,3-trifluoropropylsulfanylmethyl)cyclopropyl]acetic acid (CID 65443900) is 2-[1-(3,3,3-trifluoropropylsulfanylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(3,3,3-trifluoropropylsulfanylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(3,3,3-trifluoropropylsulfanylmethyl)cyclopropyl]acetic acid is O=C(O)CC1(CSCCC(F)(F)F)CC1.
What is the InChIKey of 2-[1-(3,3,3-trifluoropropylsulfanylmethyl)cyclopropyl]acetic acid?
The InChIKey is OTSNSINWXWSCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2S/c10-9(11,12)3-4-15-6-8(1-2-8)5-7(13)14/h1-6H2,(H,13,14).
What are the key properties of 2-[1-(3,3,3-trifluoropropylsulfanylmethyl)cyclopropyl]acetic acid?
2-[1-(3,3,3-trifluoropropylsulfanylmethyl)cyclopropyl]acetic acid has a molecular weight of 242.26 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3,3-trifluoropropylsulfanylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 65443900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).