[2-methyl-1-(4-methylphenyl)sulfanylcarbonyloxypropyl] 2-methylpropanoate

C16H22O4S — CID 131729083

IUPAC[2-methyl-1-(4-methylphenyl)sulfanylcarbonyloxypropyl] 2-methylpropanoate
SMILESCc1ccc(SC(=O)OC(OC(=O)C(C)C)C(C)C)cc1
InChIInChI=1S/C16H22O4S/c1-10(2)14(17)19-15(11(3)4)20-16(18)21-13-8-6-12(5)7-9-13/h6-11,15H,1-5H3
InChIKeyZUTYTTUJFBZCLY-UHFFFAOYSA-N
MW310.41 g/mol
LogP4.41
Rot. Bonds5

About [2-methyl-1-(4-methylphenyl)sulfanylcarbonyloxypropyl] 2-methylpropanoate

[2-methyl-1-(4-methylphenyl)sulfanylcarbonyloxypropyl] 2-methylpropanoate (PubChem CID 131729083) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is [2-methyl-1-(4-methylphenyl)sulfanylcarbonyloxypropyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-methyl-1-(4-methylphenyl)sulfanylcarbonyloxypropyl] 2-methylpropanoate
PubChem CID131729083
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name[2-methyl-1-(4-methylphenyl)sulfanylcarbonyloxypropyl] 2-methylpropanoate
SMILESCc1ccc(SC(=O)OC(OC(=O)C(C)C)C(C)C)cc1
InChIInChI=1S/C16H22O4S/c1-10(2)14(17)19-15(11(3)4)20-16(18)21-13-8-6-12(5)7-9-13/h6-11,15H,1-5H3
InChIKeyZUTYTTUJFBZCLY-UHFFFAOYSA-N
XLogP4.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(4-methylphenyl) 3-methyl-2-methylidenebutanethioate
CID 102467151
(Z)-4,5-dimethyl-3-(4-methylphenyl)sulfanylhex-3-en-2-one
CID 10658218
2-(4-methylphenyl)propan-2-yl 2-methylpropanoate
CID 170276277
S-(4-methylphenyl) (2R,3S)-2-bromo-3-hydroxybutanethioate
CID 23634809
3-methyl-2-(4-methylphenyl)sulfanylbutanehydrazide
CID 63580962
[(4-methylphenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate
CID 176845308
2-(4-methylphenyl)sulfanylprop-2-enamide
CID 70098228
2-methylpropanoic acid;1,4-xylene
CID 142846820
[(1S)-2-methyl-1-(4-methylsulfinylphenoxy)carbonyloxypropyl] 2-methylpropanoate
CID 90370009
3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid
CID 79444522
ethyl 2-(4-methylphenyl)sulfanylprop-2-enoate
CID 91875319
[(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-aminopropanoate
CID 135195212

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(4-methylphenyl)sulfanylcarbonyloxypropyl] 2-methylpropanoate?
The IUPAC name of [2-methyl-1-(4-methylphenyl)sulfanylcarbonyloxypropyl] 2-methylpropanoate (CID 131729083) is [2-methyl-1-(4-methylphenyl)sulfanylcarbonyloxypropyl] 2-methylpropanoate.
What is the SMILES notation for [2-methyl-1-(4-methylphenyl)sulfanylcarbonyloxypropyl] 2-methylpropanoate?
The canonical SMILES for [2-methyl-1-(4-methylphenyl)sulfanylcarbonyloxypropyl] 2-methylpropanoate is Cc1ccc(SC(=O)OC(OC(=O)C(C)C)C(C)C)cc1.
What is the InChIKey of [2-methyl-1-(4-methylphenyl)sulfanylcarbonyloxypropyl] 2-methylpropanoate?
The InChIKey is ZUTYTTUJFBZCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-10(2)14(17)19-15(11(3)4)20-16(18)21-13-8-6-12(5)7-9-13/h6-11,15H,1-5H3.
What are the key properties of [2-methyl-1-(4-methylphenyl)sulfanylcarbonyloxypropyl] 2-methylpropanoate?
[2-methyl-1-(4-methylphenyl)sulfanylcarbonyloxypropyl] 2-methylpropanoate has a molecular weight of 310.41 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(4-methylphenyl)sulfanylcarbonyloxypropyl] 2-methylpropanoate is sourced from PubChem (CID 131729083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).