methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylbutanoate

C15H22ClNO2S — CID 103289736

IUPACmethyl 4-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylbutanoate
SMILESCCNC(C)(CCSCc1ccccc1Cl)C(=O)OC
InChIInChI=1S/C15H22ClNO2S/c1-4-17-15(2,14(18)19-3)9-10-20-11-12-7-5-6-8-13(12)16/h5-8,17H,4,9-11H2,1-3H3
InChIKeyKXDCRENDSTUSRD-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.50
Rot. Bonds8

About methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylbutanoate

methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylbutanoate (PubChem CID 103289736) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylbutanoate
PubChem CID103289736
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC Namemethyl 4-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylbutanoate
SMILESCCNC(C)(CCSCc1ccccc1Cl)C(=O)OC
InChIInChI=1S/C15H22ClNO2S/c1-4-17-15(2,14(18)19-3)9-10-20-11-12-7-5-6-8-13(12)16/h5-8,17H,4,9-11H2,1-3H3
InChIKeyKXDCRENDSTUSRD-UHFFFAOYSA-N
XLogP3.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.50
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

methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butanoate
CID 103289639
ethyl 5-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 103289693
5-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylpentanenitrile
CID 103289485
methyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate
CID 114791654
hydrazinyl 3-[(2-chlorophenyl)methylsulfanyl]propanoate
CID 103290681
3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanoic acid
CID 103289692
methyl 2-(ethylamino)-2-methylpentanoate
CID 60788198
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-propylurea
CID 100748298
ethyl 4-[(2-chlorophenyl)methylsulfanyl]-2,2-dimethyl-3-oxobutanoate
CID 103289000
methyl 2-methyl-2-(methylamino)-6-[(2-methylphenyl)methylsulfanyl]hexanoate
CID 62769668
3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanamide
CID 103289753
ethyl 3-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)propanoate
CID 103289594

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylbutanoate?
The IUPAC name of methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylbutanoate (CID 103289736) is methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylbutanoate.
What is the SMILES notation for methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylbutanoate?
The canonical SMILES for methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylbutanoate is CCNC(C)(CCSCc1ccccc1Cl)C(=O)OC.
What is the InChIKey of methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylbutanoate?
The InChIKey is KXDCRENDSTUSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-4-17-15(2,14(18)19-3)9-10-20-11-12-7-5-6-8-13(12)16/h5-8,17H,4,9-11H2,1-3H3.
What are the key properties of methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylbutanoate?
methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylbutanoate has a molecular weight of 315.87 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylbutanoate is sourced from PubChem (CID 103289736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).