propan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate

C11H13ClFNO2S — CID 57288597

IUPACpropan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate
SMILESCC(C)OC(=O)C(S)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C11H13ClFNO2S/c1-5(2)16-11(15)10(17)6-3-9(14)8(13)4-7(6)12/h3-5,10,17H,14H2,1-2H3
InChIKeyZUIPBXXFAARVBP-UHFFFAOYSA-N
MW277.75 g/mol
LogP2.98
Rot. Bonds3

About propan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate

propan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate (PubChem CID 57288597) has the molecular formula C11H13ClFNO2S and a molecular weight of 277.75 g/mol. Its IUPAC name is propan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate
PubChem CID57288597
Molecular FormulaC11H13ClFNO2S
Molecular Weight277.75 g/mol
Exact Mass277.03
IUPAC Namepropan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate
SMILESCC(C)OC(=O)C(S)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C11H13ClFNO2S/c1-5(2)16-11(15)10(17)6-3-9(14)8(13)4-7(6)12/h3-5,10,17H,14H2,1-2H3
InChIKeyZUIPBXXFAARVBP-UHFFFAOYSA-N
XLogP2.98
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate?
The IUPAC name of propan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate (CID 57288597) is propan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate?
The canonical SMILES for propan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate is CC(C)OC(=O)C(S)c1cc(N)c(F)cc1Cl.
What is the InChIKey of propan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate?
The InChIKey is ZUIPBXXFAARVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2S/c1-5(2)16-11(15)10(17)6-3-9(14)8(13)4-7(6)12/h3-5,10,17H,14H2,1-2H3.
What are the key properties of propan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate?
propan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate has a molecular weight of 277.75 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate is sourced from PubChem (CID 57288597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).