S-(4-methylphenyl) 3-methyl-2-methylidenebutanethioate

C13H16OS — CID 102467151

IUPACS-(4-methylphenyl) 3-methyl-2-methylidenebutanethioate
SMILESC=C(C(=O)Sc1ccc(C)cc1)C(C)C
InChIInChI=1S/C13H16OS/c1-9(2)11(4)13(14)15-12-7-5-10(3)6-8-12/h5-9H,4H2,1-3H3
InChIKeyNAANFUJXSMXZQI-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.83
Rot. Bonds3

About S-(4-methylphenyl) 3-methyl-2-methylidenebutanethioate

S-(4-methylphenyl) 3-methyl-2-methylidenebutanethioate (PubChem CID 102467151) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is S-(4-methylphenyl) 3-methyl-2-methylidenebutanethioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 3-methyl-2-methylidenebutanethioate
PubChem CID102467151
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC NameS-(4-methylphenyl) 3-methyl-2-methylidenebutanethioate
SMILESC=C(C(=O)Sc1ccc(C)cc1)C(C)C
InChIInChI=1S/C13H16OS/c1-9(2)11(4)13(14)15-12-7-5-10(3)6-8-12/h5-9H,4H2,1-3H3
InChIKeyNAANFUJXSMXZQI-UHFFFAOYSA-N
XLogP3.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 3-methyl-2-methylidenebutanethioate?
The IUPAC name of S-(4-methylphenyl) 3-methyl-2-methylidenebutanethioate (CID 102467151) is S-(4-methylphenyl) 3-methyl-2-methylidenebutanethioate.
What is the SMILES notation for S-(4-methylphenyl) 3-methyl-2-methylidenebutanethioate?
The canonical SMILES for S-(4-methylphenyl) 3-methyl-2-methylidenebutanethioate is C=C(C(=O)Sc1ccc(C)cc1)C(C)C.
What is the InChIKey of S-(4-methylphenyl) 3-methyl-2-methylidenebutanethioate?
The InChIKey is NAANFUJXSMXZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c1-9(2)11(4)13(14)15-12-7-5-10(3)6-8-12/h5-9H,4H2,1-3H3.
What are the key properties of S-(4-methylphenyl) 3-methyl-2-methylidenebutanethioate?
S-(4-methylphenyl) 3-methyl-2-methylidenebutanethioate has a molecular weight of 220.34 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 3-methyl-2-methylidenebutanethioate is sourced from PubChem (CID 102467151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).