ethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate

C16H24ClNO2S — CID 114791726

IUPACethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
SMILESCCOC(=O)C(C)(CCCSCc1ccc(Cl)cc1)NC
InChIInChI=1S/C16H24ClNO2S/c1-4-20-15(19)16(2,18-3)10-5-11-21-12-13-6-8-14(17)9-7-13/h6-9,18H,4-5,10-12H2,1-3H3
InChIKeyHQFKTRBYQNQTDX-UHFFFAOYSA-N
MW329.89 g/mol
LogP3.89
Rot. Bonds9

About ethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate

ethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate (PubChem CID 114791726) has the molecular formula C16H24ClNO2S and a molecular weight of 329.89 g/mol. Its IUPAC name is ethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate.

Molecular Properties

Compound Nameethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
PubChem CID114791726
Molecular FormulaC16H24ClNO2S
Molecular Weight329.89 g/mol
Exact Mass329.12
IUPAC Nameethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
SMILESCCOC(=O)C(C)(CCCSCc1ccc(Cl)cc1)NC
InChIInChI=1S/C16H24ClNO2S/c1-4-20-15(19)16(2,18-3)10-5-11-21-12-13-6-8-14(17)9-7-13/h6-9,18H,4-5,10-12H2,1-3H3
InChIKeyHQFKTRBYQNQTDX-UHFFFAOYSA-N
XLogP3.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
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

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 103289693
ethyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 114791815
ethyl 5-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)pentanoate
CID 63856162
5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 114791822
methyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate
CID 114791654
ethyl 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexanoate
CID 63857434
ethyl 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate
CID 62645802
ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanoate
CID 66105863
ethyl 2-(4-chloroanilino)-2-methylpentanoate
CID 54890839
ethyl 2-methyl-2-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]propanoate
CID 62764190
5-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 114790479
methyl 2-methyl-2-(methylamino)-6-[(2-methylphenyl)methylsulfanyl]hexanoate
CID 62769668

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate?
The IUPAC name of ethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate (CID 114791726) is ethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate.
What is the SMILES notation for ethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate?
The canonical SMILES for ethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate is CCOC(=O)C(C)(CCCSCc1ccc(Cl)cc1)NC.
What is the InChIKey of ethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate?
The InChIKey is HQFKTRBYQNQTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2S/c1-4-20-15(19)16(2,18-3)10-5-11-21-12-13-6-8-14(17)9-7-13/h6-9,18H,4-5,10-12H2,1-3H3.
What are the key properties of ethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate?
ethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate has a molecular weight of 329.89 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 114791726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).