ethyl 3-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)propanoate

C14H20ClNO2S — CID 103289594

IUPACethyl 3-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)propanoate
SMILESCCNC(CSCc1ccccc1Cl)C(=O)OCC
InChIInChI=1S/C14H20ClNO2S/c1-3-16-13(14(17)18-4-2)10-19-9-11-7-5-6-8-12(11)15/h5-8,13,16H,3-4,9-10H2,1-2H3
InChIKeyJDQUYSPUFFMMMR-UHFFFAOYSA-N
MW301.84 g/mol
LogP3.11
Rot. Bonds8

About ethyl 3-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)propanoate

ethyl 3-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)propanoate (PubChem CID 103289594) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is ethyl 3-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)propanoate
PubChem CID103289594
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Nameethyl 3-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)propanoate
SMILESCCNC(CSCc1ccccc1Cl)C(=O)OCC
InChIInChI=1S/C14H20ClNO2S/c1-3-16-13(14(17)18-4-2)10-19-9-11-7-5-6-8-12(11)15/h5-8,13,16H,3-4,9-10H2,1-2H3
InChIKeyJDQUYSPUFFMMMR-UHFFFAOYSA-N
XLogP3.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chlorophenyl)methylsulfanyl]-N-ethyl-3-methoxypropan-2-amine
CID 107511567
2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid
CID 53462760
ethyl 4-[(2-chlorophenyl)methylsulfanyl]-2,2-dimethyl-3-oxobutanoate
CID 103289000
ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide
CID 86747285
ethyl 5-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 103289693
1-[(2-chlorophenyl)methylsulfanyl]-N-methylpentan-2-amine
CID 103291082
N-[2-[(2-chlorophenyl)methylsulfanyl]-1-phenylethyl]propan-1-amine
CID 103291043
N-butan-2-yl-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 2889769
1-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-2-(ethylamino)pentan-3-one
CID 71154609
2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 958774
ethyl 2-(ethylamino)-4-(2-ethylphenoxy)butanoate
CID 63034432
methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylbutanoate
CID 103289736

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)propanoate?
The IUPAC name of ethyl 3-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)propanoate (CID 103289594) is ethyl 3-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)propanoate.
What is the SMILES notation for ethyl 3-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)propanoate?
The canonical SMILES for ethyl 3-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)propanoate is CCNC(CSCc1ccccc1Cl)C(=O)OCC.
What is the InChIKey of ethyl 3-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)propanoate?
The InChIKey is JDQUYSPUFFMMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-3-16-13(14(17)18-4-2)10-19-9-11-7-5-6-8-12(11)15/h5-8,13,16H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 3-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)propanoate?
ethyl 3-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)propanoate has a molecular weight of 301.84 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)propanoate is sourced from PubChem (CID 103289594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).