2-(4,4-difluoroheptylsulfanyl)propanoic acid

C10H18F2O2S — CID 87339919

IUPAC2-(4,4-difluoroheptylsulfanyl)propanoic acid
SMILESCCCC(F)(F)CCCSC(C)C(=O)O
InChIInChI=1S/C10H18F2O2S/c1-3-5-10(11,12)6-4-7-15-8(2)9(13)14/h8H,3-7H2,1-2H3,(H,13,14)
InChIKeyKQCOQXMIYLFETF-UHFFFAOYSA-N
MW240.31 g/mol
LogP3.41
Rot. Bonds8

About 2-(4,4-difluoroheptylsulfanyl)propanoic acid

2-(4,4-difluoroheptylsulfanyl)propanoic acid (PubChem CID 87339919) has the molecular formula C10H18F2O2S and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-(4,4-difluoroheptylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(4,4-difluoroheptylsulfanyl)propanoic acid
PubChem CID87339919
Molecular FormulaC10H18F2O2S
Molecular Weight240.31 g/mol
Exact Mass240.10
IUPAC Name2-(4,4-difluoroheptylsulfanyl)propanoic acid
SMILESCCCC(F)(F)CCCSC(C)C(=O)O
InChIInChI=1S/C10H18F2O2S/c1-3-5-10(11,12)6-4-7-15-8(2)9(13)14/h8H,3-7H2,1-2H3,(H,13,14)
InChIKeyKQCOQXMIYLFETF-UHFFFAOYSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.41
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-(4,4-difluoroheptylsulfanyl)propanoic acid?
The IUPAC name of 2-(4,4-difluoroheptylsulfanyl)propanoic acid (CID 87339919) is 2-(4,4-difluoroheptylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(4,4-difluoroheptylsulfanyl)propanoic acid?
The canonical SMILES for 2-(4,4-difluoroheptylsulfanyl)propanoic acid is CCCC(F)(F)CCCSC(C)C(=O)O.
What is the InChIKey of 2-(4,4-difluoroheptylsulfanyl)propanoic acid?
The InChIKey is KQCOQXMIYLFETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2O2S/c1-3-5-10(11,12)6-4-7-15-8(2)9(13)14/h8H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 2-(4,4-difluoroheptylsulfanyl)propanoic acid?
2-(4,4-difluoroheptylsulfanyl)propanoic acid has a molecular weight of 240.31 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroheptylsulfanyl)propanoic acid is sourced from PubChem (CID 87339919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).