S-[(2,3,4,5,6-pentamethylphenyl)methyl] ethanethioate

C14H20OS — CID 595413

IUPACS-[(2,3,4,5,6-pentamethylphenyl)methyl] ethanethioate
SMILESCC(=O)SCc1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C14H20OS/c1-8-9(2)11(4)14(7-16-13(6)15)12(5)10(8)3/h7H2,1-6H3
InChIKeyMRAOFARJRWMLJJ-UHFFFAOYSA-N
MW236.38 g/mol
LogP4.01
Rot. Bonds2

About S-[(2,3,4,5,6-pentamethylphenyl)methyl] ethanethioate

S-[(2,3,4,5,6-pentamethylphenyl)methyl] ethanethioate (PubChem CID 595413) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is S-[(2,3,4,5,6-pentamethylphenyl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(2,3,4,5,6-pentamethylphenyl)methyl] ethanethioate
PubChem CID595413
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC NameS-[(2,3,4,5,6-pentamethylphenyl)methyl] ethanethioate
SMILESCC(=O)SCc1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C14H20OS/c1-8-9(2)11(4)14(7-16-13(6)15)12(5)10(8)3/h7H2,1-6H3
InChIKeyMRAOFARJRWMLJJ-UHFFFAOYSA-N
XLogP4.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(2,3,4,5,6-pentamethylphenyl)methyl] ethanethioate?
The IUPAC name of S-[(2,3,4,5,6-pentamethylphenyl)methyl] ethanethioate (CID 595413) is S-[(2,3,4,5,6-pentamethylphenyl)methyl] ethanethioate.
What is the SMILES notation for S-[(2,3,4,5,6-pentamethylphenyl)methyl] ethanethioate?
The canonical SMILES for S-[(2,3,4,5,6-pentamethylphenyl)methyl] ethanethioate is CC(=O)SCc1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of S-[(2,3,4,5,6-pentamethylphenyl)methyl] ethanethioate?
The InChIKey is MRAOFARJRWMLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20OS/c1-8-9(2)11(4)14(7-16-13(6)15)12(5)10(8)3/h7H2,1-6H3.
What are the key properties of S-[(2,3,4,5,6-pentamethylphenyl)methyl] ethanethioate?
S-[(2,3,4,5,6-pentamethylphenyl)methyl] ethanethioate has a molecular weight of 236.38 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2,3,4,5,6-pentamethylphenyl)methyl] ethanethioate is sourced from PubChem (CID 595413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).