ethyl 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate

C14H20ClNO2S — CID 62645802

IUPACethyl 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate
SMILESCCOC(=O)C(C)(CCSc1cccc(Cl)c1)NC
InChIInChI=1S/C14H20ClNO2S/c1-4-18-13(17)14(2,16-3)8-9-19-12-7-5-6-11(15)10-12/h5-7,10,16H,4,8-9H2,1-3H3
InChIKeyVJBJRJCBKLXVIS-UHFFFAOYSA-N
MW301.84 g/mol
LogP3.36
Rot. Bonds7

About ethyl 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate

ethyl 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate (PubChem CID 62645802) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is ethyl 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate
PubChem CID62645802
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Nameethyl 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate
SMILESCCOC(=O)C(C)(CCSc1cccc(Cl)c1)NC
InChIInChI=1S/C14H20ClNO2S/c1-4-18-13(17)14(2,16-3)8-9-19-12-7-5-6-11(15)10-12/h5-7,10,16H,4,8-9H2,1-3H3
InChIKeyVJBJRJCBKLXVIS-UHFFFAOYSA-N
XLogP3.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-amino-4-(3-chlorophenyl)sulfanyl-2-methylbutanoate
CID 62647395
4-(3-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)butanoic acid
CID 62647548
methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate
CID 62804447
ethyl 4-(3-chlorophenyl)sulfanylbutanoate
CID 117058890
ethyl 2-(3-chlorophenyl)sulfanylacetate
CID 62648053
ethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 114791726
ethyl 5-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 103289693
ethyl 2-(3-chlorophenyl)-2-(methylamino)butanoate
CID 60788391
methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate
CID 63034938
ethyl 3-(3-chlorophenyl)sulfanyl-2-(ethylamino)propanoate
CID 55101614
ethyl 5-(3-chlorophenyl)sulfanyl-4-oxopentanoate
CID 66323393
methyl 3-(3-chlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanoate
CID 55101563

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate?
The IUPAC name of ethyl 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate (CID 62645802) is ethyl 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate.
What is the SMILES notation for ethyl 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate?
The canonical SMILES for ethyl 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate is CCOC(=O)C(C)(CCSc1cccc(Cl)c1)NC.
What is the InChIKey of ethyl 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate?
The InChIKey is VJBJRJCBKLXVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-4-18-13(17)14(2,16-3)8-9-19-12-7-5-6-11(15)10-12/h5-7,10,16H,4,8-9H2,1-3H3.
What are the key properties of ethyl 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate?
ethyl 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate has a molecular weight of 301.84 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate is sourced from PubChem (CID 62645802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).