S-(4-methylphenyl) dodecanethioate

C19H30OS — CID 11324236

IUPACS-(4-methylphenyl) dodecanethioate
SMILESCCCCCCCCCCCC(=O)Sc1ccc(C)cc1
InChIInChI=1S/C19H30OS/c1-3-4-5-6-7-8-9-10-11-12-19(20)21-18-15-13-17(2)14-16-18/h13-16H,3-12H2,1-2H3
InChIKeyMAAFTIJVUBLBOL-UHFFFAOYSA-N
MW306.51 g/mol
LogP6.53
Rot. Bonds11

About S-(4-methylphenyl) dodecanethioate

S-(4-methylphenyl) dodecanethioate (PubChem CID 11324236) has the molecular formula C19H30OS and a molecular weight of 306.51 g/mol. Its IUPAC name is S-(4-methylphenyl) dodecanethioate.

Molecular Properties

Compound NameS-(4-methylphenyl) dodecanethioate
PubChem CID11324236
Molecular FormulaC19H30OS
Molecular Weight306.51 g/mol
Exact Mass306.20
IUPAC NameS-(4-methylphenyl) dodecanethioate
SMILESCCCCCCCCCCCC(=O)Sc1ccc(C)cc1
InChIInChI=1S/C19H30OS/c1-3-4-5-6-7-8-9-10-11-12-19(20)21-18-15-13-17(2)14-16-18/h13-16H,3-12H2,1-2H3
InChIKeyMAAFTIJVUBLBOL-UHFFFAOYSA-N
XLogP6.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.51
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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) dodecanethioate?
The IUPAC name of S-(4-methylphenyl) dodecanethioate (CID 11324236) is S-(4-methylphenyl) dodecanethioate.
What is the SMILES notation for S-(4-methylphenyl) dodecanethioate?
The canonical SMILES for S-(4-methylphenyl) dodecanethioate is CCCCCCCCCCCC(=O)Sc1ccc(C)cc1.
What is the InChIKey of S-(4-methylphenyl) dodecanethioate?
The InChIKey is MAAFTIJVUBLBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30OS/c1-3-4-5-6-7-8-9-10-11-12-19(20)21-18-15-13-17(2)14-16-18/h13-16H,3-12H2,1-2H3.
What are the key properties of S-(4-methylphenyl) dodecanethioate?
S-(4-methylphenyl) dodecanethioate has a molecular weight of 306.51 g/mol, XLogP of 6.53, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) dodecanethioate is sourced from PubChem (CID 11324236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).