3-[3-(4-fluorophenyl)sulfanyl-2-methylpropyl]cyclopropane-1,2-dicarboxylic acid

C15H17FO4S — CID 130438742

IUPAC3-[3-(4-fluorophenyl)sulfanyl-2-methylpropyl]cyclopropane-1,2-dicarboxylic acid
SMILESCC(CSc1ccc(F)cc1)CC1C(C(=O)O)C1C(=O)O
InChIInChI=1S/C15H17FO4S/c1-8(7-21-10-4-2-9(16)3-5-10)6-11-12(14(17)18)13(11)15(19)20/h2-5,8,11-13H,6-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyHEJBSCHSOOLJGI-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.98
Rot. Bonds7

About 3-[3-(4-fluorophenyl)sulfanyl-2-methylpropyl]cyclopropane-1,2-dicarboxylic acid

3-[3-(4-fluorophenyl)sulfanyl-2-methylpropyl]cyclopropane-1,2-dicarboxylic acid (PubChem CID 130438742) has the molecular formula C15H17FO4S and a molecular weight of 312.36 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)sulfanyl-2-methylpropyl]cyclopropane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)sulfanyl-2-methylpropyl]cyclopropane-1,2-dicarboxylic acid
PubChem CID130438742
Molecular FormulaC15H17FO4S
Molecular Weight312.36 g/mol
Exact Mass312.08
IUPAC Name3-[3-(4-fluorophenyl)sulfanyl-2-methylpropyl]cyclopropane-1,2-dicarboxylic acid
SMILESCC(CSc1ccc(F)cc1)CC1C(C(=O)O)C1C(=O)O
InChIInChI=1S/C15H17FO4S/c1-8(7-21-10-4-2-9(16)3-5-10)6-11-12(14(17)18)13(11)15(19)20/h2-5,8,11-13H,6-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyHEJBSCHSOOLJGI-UHFFFAOYSA-N
XLogP2.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-fluorophenyl)sulfanyl-5-methylhex-3-en-2-one
CID 57001829
2-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]propanoic acid
CID 119349017
(2S)-1-(4-fluorophenyl)sulfanylpropan-2-amine
CID 95436389
cis-(1R,3S)-3-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 120678506
1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
CID 68860204
4-(2-methylbutylsulfanyl)benzoic acid
CID 62105841
1-ethylsulfanyl-4-fluorobenzene;methanol
CID 178124027
2-(4-fluorophenyl)sulfanylpropanoic acid
CID 11820095
3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]butanoic acid
CID 66138274
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
CID 120656919
4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
CID 80539179
N-[2-(ethylamino)ethyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide
CID 119505771

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)sulfanyl-2-methylpropyl]cyclopropane-1,2-dicarboxylic acid?
The IUPAC name of 3-[3-(4-fluorophenyl)sulfanyl-2-methylpropyl]cyclopropane-1,2-dicarboxylic acid (CID 130438742) is 3-[3-(4-fluorophenyl)sulfanyl-2-methylpropyl]cyclopropane-1,2-dicarboxylic acid.
What is the SMILES notation for 3-[3-(4-fluorophenyl)sulfanyl-2-methylpropyl]cyclopropane-1,2-dicarboxylic acid?
The canonical SMILES for 3-[3-(4-fluorophenyl)sulfanyl-2-methylpropyl]cyclopropane-1,2-dicarboxylic acid is CC(CSc1ccc(F)cc1)CC1C(C(=O)O)C1C(=O)O.
What is the InChIKey of 3-[3-(4-fluorophenyl)sulfanyl-2-methylpropyl]cyclopropane-1,2-dicarboxylic acid?
The InChIKey is HEJBSCHSOOLJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO4S/c1-8(7-21-10-4-2-9(16)3-5-10)6-11-12(14(17)18)13(11)15(19)20/h2-5,8,11-13H,6-7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[3-(4-fluorophenyl)sulfanyl-2-methylpropyl]cyclopropane-1,2-dicarboxylic acid?
3-[3-(4-fluorophenyl)sulfanyl-2-methylpropyl]cyclopropane-1,2-dicarboxylic acid has a molecular weight of 312.36 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)sulfanyl-2-methylpropyl]cyclopropane-1,2-dicarboxylic acid is sourced from PubChem (CID 130438742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).