1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid

C15H18FNO3S — CID 43091969

IUPAC1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(CSc1ccccc1F)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C15H18FNO3S/c16-11-6-2-3-7-12(11)21-10-13(18)17-15(14(19)20)8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-10H2,(H,17,18)(H,19,20)
InChIKeyYHPPEVTUTLXBFL-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.82
Rot. Bonds5

About 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid

1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 43091969) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID43091969
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC Name1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(CSc1ccccc1F)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C15H18FNO3S/c16-11-6-2-3-7-12(11)21-10-13(18)17-15(14(19)20)8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-10H2,(H,17,18)(H,19,20)
InChIKeyYHPPEVTUTLXBFL-UHFFFAOYSA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid (CID 43091969) is 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid is O=C(CSc1ccccc1F)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is YHPPEVTUTLXBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c16-11-6-2-3-7-12(11)21-10-13(18)17-15(14(19)20)8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-10H2,(H,17,18)(H,19,20).
What are the key properties of 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid?
1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 43091969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).