methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butanoate

C16H24ClNO2S — CID 103289639

IUPACmethyl 4-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(C)(CCSCc1ccccc1Cl)NC(C)C
InChIInChI=1S/C16H24ClNO2S/c1-12(2)18-16(3,15(19)20-4)9-10-21-11-13-7-5-6-8-14(13)17/h5-8,12,18H,9-11H2,1-4H3
InChIKeyMWGMRIYVVZLHEN-UHFFFAOYSA-N
MW329.89 g/mol
LogP3.89
Rot. Bonds8

About methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butanoate

methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butanoate (PubChem CID 103289639) has the molecular formula C16H24ClNO2S and a molecular weight of 329.89 g/mol. Its IUPAC name is methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butanoate
PubChem CID103289639
Molecular FormulaC16H24ClNO2S
Molecular Weight329.89 g/mol
Exact Mass329.12
IUPAC Namemethyl 4-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(C)(CCSCc1ccccc1Cl)NC(C)C
InChIInChI=1S/C16H24ClNO2S/c1-12(2)18-16(3,15(19)20-4)9-10-21-11-13-7-5-6-8-14(13)17/h5-8,12,18H,9-11H2,1-4H3
InChIKeyMWGMRIYVVZLHEN-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

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-(ethylamino)-2-methylbutanoate
CID 103289736
ethyl 5-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 103289693
3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanoic acid
CID 103289692
methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate
CID 114791697
methyl 2-methyl-2-(methylamino)-6-[(2-methylphenyl)methylsulfanyl]hexanoate
CID 62769668
3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanamide
CID 103289753
hydrazinyl 3-[(2-chlorophenyl)methylsulfanyl]propanoate
CID 103290681
methyl 4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64703569
methyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate
CID 78842701
3-[(2-chlorophenyl)methylsulfanyl]-2-(methylamino)propan-1-ol
CID 103291354
(2S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2-oxopyrrolidin-1-yl)propanamide
CID 99946891
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(dimethylamino)propanamide
CID 119065161

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butanoate?
The IUPAC name of methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butanoate (CID 103289639) is methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butanoate?
The canonical SMILES for methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butanoate is COC(=O)C(C)(CCSCc1ccccc1Cl)NC(C)C.
What is the InChIKey of methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butanoate?
The InChIKey is MWGMRIYVVZLHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2S/c1-12(2)18-16(3,15(19)20-4)9-10-21-11-13-7-5-6-8-14(13)17/h5-8,12,18H,9-11H2,1-4H3.
What are the key properties of methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butanoate?
methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butanoate 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 methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 103289639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).