2-(4-fluorohexylsulfanyl)propanoic acid

C9H17FO2S — CID 87341335

IUPAC2-(4-fluorohexylsulfanyl)propanoic acid
SMILESCCC(F)CCCSC(C)C(=O)O
InChIInChI=1S/C9H17FO2S/c1-3-8(10)5-4-6-13-7(2)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyKYQAMQIMTFNDEI-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.72
Rot. Bonds7

About 2-(4-fluorohexylsulfanyl)propanoic acid

2-(4-fluorohexylsulfanyl)propanoic acid (PubChem CID 87341335) has the molecular formula C9H17FO2S and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-(4-fluorohexylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(4-fluorohexylsulfanyl)propanoic acid
PubChem CID87341335
Molecular FormulaC9H17FO2S
Molecular Weight208.30 g/mol
Exact Mass208.09
IUPAC Name2-(4-fluorohexylsulfanyl)propanoic acid
SMILESCCC(F)CCCSC(C)C(=O)O
InChIInChI=1S/C9H17FO2S/c1-3-8(10)5-4-6-13-7(2)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyKYQAMQIMTFNDEI-UHFFFAOYSA-N
XLogP2.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.72
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-dotriacontylsulfanylpropanoic acid
CID 175148208
propan-2-yl 2-(4-fluorohexylsulfanyl)heptanoate
CID 87339755
2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
CID 87341058
2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate
CID 87341676
butyl 2-(4-fluorohexylsulfanyl)pentanoate
CID 87340178
butyl 2-(4-fluorohexylsulfanyl)hexanoate
CID 87341682
butyl 2-(4-fluorohexylsulfanyl)heptanoate
CID 87340600
ethyl 2-(5-fluoroheptylsulfanyl)heptanoate
CID 87340577
2-(3-methylbut-3-enylsulfanyl)propanoic acid
CID 114471334
(2S,3S)-2-(2-butylsulfanylpropanoylamino)-3-methylpentanoic acid
CID 119193958
2-(4-phenylbutylsulfanyl)propanoic acid
CID 114332941
methyl 2-(7,7-difluoroheptylsulfanyl)propanoate
CID 87341064

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorohexylsulfanyl)propanoic acid?
The IUPAC name of 2-(4-fluorohexylsulfanyl)propanoic acid (CID 87341335) is 2-(4-fluorohexylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(4-fluorohexylsulfanyl)propanoic acid?
The canonical SMILES for 2-(4-fluorohexylsulfanyl)propanoic acid is CCC(F)CCCSC(C)C(=O)O.
What is the InChIKey of 2-(4-fluorohexylsulfanyl)propanoic acid?
The InChIKey is KYQAMQIMTFNDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO2S/c1-3-8(10)5-4-6-13-7(2)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-(4-fluorohexylsulfanyl)propanoic acid?
2-(4-fluorohexylsulfanyl)propanoic acid has a molecular weight of 208.30 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorohexylsulfanyl)propanoic acid is sourced from PubChem (CID 87341335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).