2-[2-(4,4-difluoropentylsulfanyl)ethyl]pentanoic acid

C12H22F2O2S — CID 160906392

IUPAC2-[2-(4,4-difluoropentylsulfanyl)ethyl]pentanoic acid
SMILESCCCC(CCSCCCC(C)(F)F)C(=O)O
InChIInChI=1S/C12H22F2O2S/c1-3-5-10(11(15)16)6-9-17-8-4-7-12(2,13)14/h10H,3-9H2,1-2H3,(H,15,16)
InChIKeySQEUTEVXFCKANY-UHFFFAOYSA-N
MW268.37 g/mol
LogP4.05
Rot. Bonds10

About 2-[2-(4,4-difluoropentylsulfanyl)ethyl]pentanoic acid

2-[2-(4,4-difluoropentylsulfanyl)ethyl]pentanoic acid (PubChem CID 160906392) has the molecular formula C12H22F2O2S and a molecular weight of 268.37 g/mol. Its IUPAC name is 2-[2-(4,4-difluoropentylsulfanyl)ethyl]pentanoic acid.

Molecular Properties

Compound Name2-[2-(4,4-difluoropentylsulfanyl)ethyl]pentanoic acid
PubChem CID160906392
Molecular FormulaC12H22F2O2S
Molecular Weight268.37 g/mol
Exact Mass268.13
IUPAC Name2-[2-(4,4-difluoropentylsulfanyl)ethyl]pentanoic acid
SMILESCCCC(CCSCCCC(C)(F)F)C(=O)O
InChIInChI=1S/C12H22F2O2S/c1-3-5-10(11(15)16)6-9-17-8-4-7-12(2,13)14/h10H,3-9H2,1-2H3,(H,15,16)
InChIKeySQEUTEVXFCKANY-UHFFFAOYSA-N
XLogP4.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 54.05
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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Related Compounds

2-(4,4-difluoropentylsulfanyl)pentanoic acid
CID 87341853
7,7,7-trifluoro-2-propylheptanoic acid
CID 15512433
8,8,8-trifluoro-2-propyloctanoic acid
CID 15512431
CID 10177012
CID 10177012
λ2-stannane;2-propylhexanoic acid
CID 174232814
phosphane;2-propylhexanoic acid
CID 87429538
calcium;sodium;hydride;2-propylpentanoic acid
CID 174695828
2-(4,4-difluoropentylsulfanyl)butanoic acid
CID 87340871
2-ethyl-5,5-difluorohexanoic acid
CID 126844332
(2S,5R)-2,5-bis(3-ethylsulfanylpropyl)hexanedioic acid
CID 92532678
2-butylheptacosanoic acid;2,2,2-trifluoroacetic acid
CID 175747417
2-propylhexadecanoic acid
CID 10040360

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-difluoropentylsulfanyl)ethyl]pentanoic acid?
The IUPAC name of 2-[2-(4,4-difluoropentylsulfanyl)ethyl]pentanoic acid (CID 160906392) is 2-[2-(4,4-difluoropentylsulfanyl)ethyl]pentanoic acid.
What is the SMILES notation for 2-[2-(4,4-difluoropentylsulfanyl)ethyl]pentanoic acid?
The canonical SMILES for 2-[2-(4,4-difluoropentylsulfanyl)ethyl]pentanoic acid is CCCC(CCSCCCC(C)(F)F)C(=O)O.
What is the InChIKey of 2-[2-(4,4-difluoropentylsulfanyl)ethyl]pentanoic acid?
The InChIKey is SQEUTEVXFCKANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2O2S/c1-3-5-10(11(15)16)6-9-17-8-4-7-12(2,13)14/h10H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(4,4-difluoropentylsulfanyl)ethyl]pentanoic acid?
2-[2-(4,4-difluoropentylsulfanyl)ethyl]pentanoic acid has a molecular weight of 268.37 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-difluoropentylsulfanyl)ethyl]pentanoic acid is sourced from PubChem (CID 160906392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).