ethyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate

C16H24ClNO2S — CID 114791815

IUPACethyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
SMILESCCOC(=O)C(C)(CC(C)SCc1ccc(Cl)cc1)NC
InChIInChI=1S/C16H24ClNO2S/c1-5-20-15(19)16(3,18-4)10-12(2)21-11-13-6-8-14(17)9-7-13/h6-9,12,18H,5,10-11H2,1-4H3
InChIKeyNRKTXMZWFWVJQS-UHFFFAOYSA-N
MW329.89 g/mol
LogP3.89
Rot. Bonds8

About ethyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate

ethyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate (PubChem CID 114791815) has the molecular formula C16H24ClNO2S and a molecular weight of 329.89 g/mol. Its IUPAC name is ethyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
PubChem CID114791815
Molecular FormulaC16H24ClNO2S
Molecular Weight329.89 g/mol
Exact Mass329.12
IUPAC Nameethyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
SMILESCCOC(=O)C(C)(CC(C)SCc1ccc(Cl)cc1)NC
InChIInChI=1S/C16H24ClNO2S/c1-5-20-15(19)16(3,18-4)10-12(2)21-11-13-6-8-14(17)9-7-13/h6-9,12,18H,5,10-11H2,1-4H3
InChIKeyNRKTXMZWFWVJQS-UHFFFAOYSA-N
XLogP3.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.89
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-methylpentanoate
CID 114791838
ethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 114791726
ethyl 2-methyl-2-(methylamino)-4-(2-methylpropylsulfanyl)pentanoate
CID 64712158
ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate
CID 20542836
4-benzylsulfanyl-2-methyl-2-(methylamino)pentanamide
CID 64710846
ethyl 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64710615
ethyl 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64709541
ethyl 4-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)pentanoate
CID 64704550
ethyl 4-ethoxy-2-methyl-2-(methylamino)pentanoate
CID 64706802
ethyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64703913
ethyl 4-(2-fluoro-5-methylphenoxy)-2-methyl-2-(methylamino)pentanoate
CID 64855069
ethyl 2-methyl-2-(methylamino)-4-(oxetan-3-ylsulfanyl)pentanoate
CID 79326786

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate?
The IUPAC name of ethyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate (CID 114791815) is ethyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate.
What is the SMILES notation for ethyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate?
The canonical SMILES for ethyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate is CCOC(=O)C(C)(CC(C)SCc1ccc(Cl)cc1)NC.
What is the InChIKey of ethyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate?
The InChIKey is NRKTXMZWFWVJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2S/c1-5-20-15(19)16(3,18-4)10-12(2)21-11-13-6-8-14(17)9-7-13/h6-9,12,18H,5,10-11H2,1-4H3.
What are the key properties of ethyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate?
ethyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate has a molecular weight of 329.89 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 114791815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).