methyl 2-chloro-2-methyl-3-(4-methylsulfanylphenyl)propanoate

C12H15ClO2S — CID 21327905

IUPACmethyl 2-chloro-2-methyl-3-(4-methylsulfanylphenyl)propanoate
SMILESCOC(=O)C(C)(Cl)Cc1ccc(SC)cc1
InChIInChI=1S/C12H15ClO2S/c1-12(13,11(14)15-2)8-9-4-6-10(16-3)7-5-9/h4-7H,8H2,1-3H3
InChIKeyNMGRRBIDRFFACV-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.12
Rot. Bonds4

About methyl 2-chloro-2-methyl-3-(4-methylsulfanylphenyl)propanoate

methyl 2-chloro-2-methyl-3-(4-methylsulfanylphenyl)propanoate (PubChem CID 21327905) has the molecular formula C12H15ClO2S and a molecular weight of 258.77 g/mol. Its IUPAC name is methyl 2-chloro-2-methyl-3-(4-methylsulfanylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-2-methyl-3-(4-methylsulfanylphenyl)propanoate
PubChem CID21327905
Molecular FormulaC12H15ClO2S
Molecular Weight258.77 g/mol
Exact Mass258.05
IUPAC Namemethyl 2-chloro-2-methyl-3-(4-methylsulfanylphenyl)propanoate
SMILESCOC(=O)C(C)(Cl)Cc1ccc(SC)cc1
InChIInChI=1S/C12H15ClO2S/c1-12(13,11(14)15-2)8-9-4-6-10(16-3)7-5-9/h4-7H,8H2,1-3H3
InChIKeyNMGRRBIDRFFACV-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[(4-methylsulfanylphenyl)methyl]propanedioic acid
CID 54137671
methyl 2,2-dimethyl-3-(4-methylsulfanylanilino)propanoate
CID 79629025
methyl 2-(4-methylsulfanylphenyl)acetate
CID 12067662
ethane;methyl 2-(4-methylsulfanylphenyl)acetate
CID 144684310
methyl 2,2-dimethyl-3-(N-methyl-4-methylsulfanylanilino)propanoate
CID 115233640
3,3-dimethyl-4-(4-methylsulfanylphenyl)butan-1-amine
CID 116925151
2-(dimethylamino)-2-methyl-3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)propan-1-one
CID 19049409
2-methoxy-2-methyl-N-[(4-methylsulfanylphenyl)methyl]propan-1-amine
CID 115656215
methyl 2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutanoate
CID 67816552
N-[(4-methylsulfanylphenyl)methyl]-2-oxoacetamide
CID 115166260
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate
CID 175471654
1-tert-butyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea
CID 110776093

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-2-methyl-3-(4-methylsulfanylphenyl)propanoate?
The IUPAC name of methyl 2-chloro-2-methyl-3-(4-methylsulfanylphenyl)propanoate (CID 21327905) is methyl 2-chloro-2-methyl-3-(4-methylsulfanylphenyl)propanoate.
What is the SMILES notation for methyl 2-chloro-2-methyl-3-(4-methylsulfanylphenyl)propanoate?
The canonical SMILES for methyl 2-chloro-2-methyl-3-(4-methylsulfanylphenyl)propanoate is COC(=O)C(C)(Cl)Cc1ccc(SC)cc1.
What is the InChIKey of methyl 2-chloro-2-methyl-3-(4-methylsulfanylphenyl)propanoate?
The InChIKey is NMGRRBIDRFFACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2S/c1-12(13,11(14)15-2)8-9-4-6-10(16-3)7-5-9/h4-7H,8H2,1-3H3.
What are the key properties of methyl 2-chloro-2-methyl-3-(4-methylsulfanylphenyl)propanoate?
methyl 2-chloro-2-methyl-3-(4-methylsulfanylphenyl)propanoate has a molecular weight of 258.77 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-2-methyl-3-(4-methylsulfanylphenyl)propanoate is sourced from PubChem (CID 21327905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).