ethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate

C13H22O4S — CID 143618447

IUPACethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate
SMILESCCOC(=O)C(C)(C)Sc1ccccc1C.O.O
InChIInChI=1S/C13H18O2S.2H2O/c1-5-15-12(14)13(3,4)16-11-9-7-6-8-10(11)2;;/h6-9H,5H2,1-4H3;2*1H2
InChIKeyWPAXRZVMLNBIJY-UHFFFAOYSA-N
MW274.38 g/mol
LogP1.78
Rot. Bonds4

About ethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate

ethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate (PubChem CID 143618447) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is ethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate
PubChem CID143618447
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Nameethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate
SMILESCCOC(=O)C(C)(C)Sc1ccccc1C.O.O
InChIInChI=1S/C13H18O2S.2H2O/c1-5-15-12(14)13(3,4)16-11-9-7-6-8-10(11)2;;/h6-9H,5H2,1-4H3;2*1H2
InChIKeyWPAXRZVMLNBIJY-UHFFFAOYSA-N
XLogP1.78
TPSA89.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(ethylamino)-2-methyl-4-(2-methylphenyl)sulfanylpentanoate
CID 64709365
ethyl 2-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoate
CID 3055451
ethyl 2,2-difluoro-4-(2-methylphenyl)sulfanyl-3-oxobutanoate
CID 66097819
ethyl 2-(3,4-difluorophenyl)sulfanyl-2-methylpropanoate
CID 116853899
ethyl 2-[[3-[(4-ethylnaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoate
CID 139483221
ethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 68832027
ethyl 2-methyl-2-(1H-pyrrol-3-ylsulfanyl)propanoate
CID 116853901
2-methyl-2-(2-methylphenyl)sulfanylpropan-1-ol
CID 116852358
ethyl 2-(5-chlorothiophen-2-yl)sulfanyl-2-methylpropanoate
CID 11715914
2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)sulfanylphenyl]acetic acid
CID 82365864
1-O-ethyl 3-O-(2-methylphenyl) 2,2-dimethylpropanedioate
CID 91699086
ethyl 2-(2-methylphenyl)sulfanylpentanoate
CID 79004796

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate?
The IUPAC name of ethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate (CID 143618447) is ethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate.
What is the SMILES notation for ethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate?
The canonical SMILES for ethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate is CCOC(=O)C(C)(C)Sc1ccccc1C.O.O.
What is the InChIKey of ethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate?
The InChIKey is WPAXRZVMLNBIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S.2H2O/c1-5-15-12(14)13(3,4)16-11-9-7-6-8-10(11)2;;/h6-9H,5H2,1-4H3;2*1H2.
What are the key properties of ethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate?
ethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate has a molecular weight of 274.38 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate is sourced from PubChem (CID 143618447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).