methyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate

C14H20O2S — CID 79630033

IUPACmethyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate
SMILESCOC(=O)C(C)(C)CSCc1ccccc1C
InChIInChI=1S/C14H20O2S/c1-11-7-5-6-8-12(11)9-17-10-14(2,3)13(15)16-4/h5-8H,9-10H2,1-4H3
InChIKeyBFTVTXITEQEFEP-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.43
Rot. Bonds5

About methyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate

methyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate (PubChem CID 79630033) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate
PubChem CID79630033
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Namemethyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate
SMILESCOC(=O)C(C)(C)CSCc1ccccc1C
InChIInChI=1S/C14H20O2S/c1-11-7-5-6-8-12(11)9-17-10-14(2,3)13(15)16-4/h5-8H,9-10H2,1-4H3
InChIKeyBFTVTXITEQEFEP-UHFFFAOYSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 79630032
methyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 63918885
2-(ethylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 62770204
methyl 2-methyl-2-(methylamino)-6-[(2-methylphenyl)methylsulfanyl]hexanoate
CID 62769668
methyl (3R)-3-hydroxy-4-[(2-methylphenyl)methylsulfanyl]butanoate
CID 111753417
2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 55113216
2,3-dimethyl-1-[(2-methylphenyl)methylsulfanyl]butan-2-ol
CID 114447547
ethyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 63920061
methyl 2,2-dimethyl-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoate
CID 146108423
2-amino-3-[(2-methylphenyl)methylsulfanyl]-2-phenylpropanamide
CID 62770547
ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189
ethyl 2-amino-2-methyl-5-[(2-methylphenyl)methylsulfanyl]pentanoate
CID 62770373

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate (CID 79630033) is methyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate is COC(=O)C(C)(C)CSCc1ccccc1C.
What is the InChIKey of methyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate?
The InChIKey is BFTVTXITEQEFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-11-7-5-6-8-12(11)9-17-10-14(2,3)13(15)16-4/h5-8H,9-10H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate?
methyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate has a molecular weight of 252.38 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 79630033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).