2-(3-fluorophenyl)sulfanylbutanoic acid

C10H11FO2S — CID 21317202

IUPAC2-(3-fluorophenyl)sulfanylbutanoic acid
SMILESCCC(Sc1cccc(F)c1)C(=O)O
InChIInChI=1S/C10H11FO2S/c1-2-9(10(12)13)14-8-5-3-4-7(11)6-8/h3-6,9H,2H2,1H3,(H,12,13)
InChIKeyPFVMIVAPFQZEDM-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.78
Rot. Bonds4

About 2-(3-fluorophenyl)sulfanylbutanoic acid

2-(3-fluorophenyl)sulfanylbutanoic acid (PubChem CID 21317202) has the molecular formula C10H11FO2S and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-(3-fluorophenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(3-fluorophenyl)sulfanylbutanoic acid
PubChem CID21317202
Molecular FormulaC10H11FO2S
Molecular Weight214.26 g/mol
Exact Mass214.05
IUPAC Name2-(3-fluorophenyl)sulfanylbutanoic acid
SMILESCCC(Sc1cccc(F)c1)C(=O)O
InChIInChI=1S/C10H11FO2S/c1-2-9(10(12)13)14-8-5-3-4-7(11)6-8/h3-6,9H,2H2,1H3,(H,12,13)
InChIKeyPFVMIVAPFQZEDM-UHFFFAOYSA-N
XLogP2.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(Phenylthio)acetic acid
CID 59541
17277-58-6
CID 123375
2-[(4-Fluorophenyl)sulfanyl]acetic acid
CID 736197
(4-Fluoro-benzenesulfonyl)-acetic acid
CID 128125
3-(Phenylthio)propanoic acid
CID 222492
2-(Phenylsulfanyl)propanoic acid
CID 271499
3-(Benzenesulfonyl)propanoic acid
CID 555252
4-(Phenylthio)butanoic acid
CID 97324
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Propionic acid, 2-methyl-2-(phenylthio)-
CID 199886
4-[(4-Methylphenyl)sulfanyl]butanoic acid
CID 276889

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)sulfanylbutanoic acid?
The IUPAC name of 2-(3-fluorophenyl)sulfanylbutanoic acid (CID 21317202) is 2-(3-fluorophenyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(3-fluorophenyl)sulfanylbutanoic acid?
The canonical SMILES for 2-(3-fluorophenyl)sulfanylbutanoic acid is CCC(Sc1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-(3-fluorophenyl)sulfanylbutanoic acid?
The InChIKey is PFVMIVAPFQZEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO2S/c1-2-9(10(12)13)14-8-5-3-4-7(11)6-8/h3-6,9H,2H2,1H3,(H,12,13).
What are the key properties of 2-(3-fluorophenyl)sulfanylbutanoic acid?
2-(3-fluorophenyl)sulfanylbutanoic acid has a molecular weight of 214.26 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)sulfanylbutanoic acid is sourced from PubChem (CID 21317202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).