methyl 3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylbutanoate

C15H22O3S — CID 15833858

IUPACmethyl 3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylbutanoate
SMILESCOC(=O)C(C)(C)C(CSc1ccc(C)cc1)OC
InChIInChI=1S/C15H22O3S/c1-11-6-8-12(9-7-11)19-10-13(17-4)15(2,3)14(16)18-5/h6-9,13H,10H2,1-5H3
InChIKeyZBBLAYKOOKIMIC-UHFFFAOYSA-N
MW282.40 g/mol
LogP3.30
Rot. Bonds6

About methyl 3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylbutanoate

methyl 3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylbutanoate (PubChem CID 15833858) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is methyl 3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylbutanoate
PubChem CID15833858
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Namemethyl 3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylbutanoate
SMILESCOC(=O)C(C)(C)C(CSc1ccc(C)cc1)OC
InChIInChI=1S/C15H22O3S/c1-11-6-8-12(9-7-11)19-10-13(17-4)15(2,3)14(16)18-5/h6-9,13H,10H2,1-5H3
InChIKeyZBBLAYKOOKIMIC-UHFFFAOYSA-N
XLogP3.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-Methylphenyl)sulfanyl]butanoic acid
CID 276889
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
Ethyl 3-(4-tert-butylphenyl)sulfanylpropanoate
CID 43093183
Propanoic acid, 3-[(4-methylphenyl)thio]-, methyl ester
CID 10798513
14738-27-3
CID 271492
Ethyl 3-((4-methylphenyl)thio)propionate
CID 3020476
(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
CID 11536147
(r,s)-5-p-Tolylsulfanylmethyl-dihydro-furan-2-one
CID 13800925
3,5-Dimethoxy-2,2-dimethyl-6-(4-tolyl-thio)hexanal
CID 21606405
Acetic acid 1-(p-tolylsulfanylcarbonyl)-butyl ester
CID 24972414
p-Tolylsulfanyl-acetic acid methyl ester
CID 11769429
5-p-Tolylthio-4-methoxypentan-2-one
CID 13353868

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylbutanoate?
The IUPAC name of methyl 3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylbutanoate (CID 15833858) is methyl 3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylbutanoate.
What is the SMILES notation for methyl 3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylbutanoate?
The canonical SMILES for methyl 3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylbutanoate is COC(=O)C(C)(C)C(CSc1ccc(C)cc1)OC.
What is the InChIKey of methyl 3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylbutanoate?
The InChIKey is ZBBLAYKOOKIMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-11-6-8-12(9-7-11)19-10-13(17-4)15(2,3)14(16)18-5/h6-9,13H,10H2,1-5H3.
What are the key properties of methyl 3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylbutanoate?
methyl 3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylbutanoate has a molecular weight of 282.40 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylbutanoate is sourced from PubChem (CID 15833858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).