benzyl 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]acetate

C18H18ClNO3S — CID 2608857

IUPACbenzyl 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
SMILESO=C(CSCc1cccc(Cl)c1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C18H18ClNO3S/c19-16-8-4-7-15(9-16)12-24-13-17(21)20-10-18(22)23-11-14-5-2-1-3-6-14/h1-9H,10-13H2,(H,20,21)
InChIKeyHFEWDKFRBHXSKN-UHFFFAOYSA-N
MW363.87 g/mol
LogP3.43
Rot. Bonds8

About benzyl 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]acetate

benzyl 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]acetate (PubChem CID 2608857) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is benzyl 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
PubChem CID2608857
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Namebenzyl 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
SMILESO=C(CSCc1cccc(Cl)c1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C18H18ClNO3S/c19-16-8-4-7-15(9-16)12-24-13-17(21)20-10-18(22)23-11-14-5-2-1-3-6-14/h1-9H,10-13H2,(H,20,21)
InChIKeyHFEWDKFRBHXSKN-UHFFFAOYSA-N
XLogP3.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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benzyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]acetate
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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]acetate?
The IUPAC name of benzyl 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]acetate (CID 2608857) is benzyl 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]acetate?
The canonical SMILES for benzyl 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]acetate is O=C(CSCc1cccc(Cl)c1)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]acetate?
The InChIKey is HFEWDKFRBHXSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c19-16-8-4-7-15(9-16)12-24-13-17(21)20-10-18(22)23-11-14-5-2-1-3-6-14/h1-9H,10-13H2,(H,20,21).
What are the key properties of benzyl 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]acetate?
benzyl 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]acetate has a molecular weight of 363.87 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 2608857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).