ethyl (2,4,6-trimethylphenyl)sulfanylformate

C12H16O2S — CID 117035888

IUPACethyl (2,4,6-trimethylphenyl)sulfanylformate
SMILESCCOC(=O)Sc1c(C)cc(C)cc1C
InChIInChI=1S/C12H16O2S/c1-5-14-12(13)15-11-9(3)6-8(2)7-10(11)4/h6-7H,5H2,1-4H3
InChIKeyWLVFSQLESMKWMV-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.86
Rot. Bonds2

About ethyl (2,4,6-trimethylphenyl)sulfanylformate

ethyl (2,4,6-trimethylphenyl)sulfanylformate (PubChem CID 117035888) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is ethyl (2,4,6-trimethylphenyl)sulfanylformate.

Molecular Properties

Compound Nameethyl (2,4,6-trimethylphenyl)sulfanylformate
PubChem CID117035888
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Nameethyl (2,4,6-trimethylphenyl)sulfanylformate
SMILESCCOC(=O)Sc1c(C)cc(C)cc1C
InChIInChI=1S/C12H16O2S/c1-5-14-12(13)15-11-9(3)6-8(2)7-10(11)4/h6-7H,5H2,1-4H3
InChIKeyWLVFSQLESMKWMV-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2,4,6-trimethylphenyl)sulfanylformate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2,2-bis(2,4,6-trimethylphenyl)acetate
CID 134847476
ethyl (4-methoxy-3-methylphenyl)sulfanylformate
CID 117035892
ethyl 4-methyl-3-propan-2-yl-2-[(2,4,6-trimethylphenyl)sulfanylamino]pentanoate
CID 154953602
ethyl 2-[1-(2,4,6-trimethylphenyl)phosphiran-1-ium-1-yl]acetate
CID 154708027
ethyl N-(2,4,6-trimethylphenoxy)carbamate
CID 102307292
ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate
CID 159167019
ethyl 2-ethyl-3,5-dimethylbenzoate
CID 152572312
ethyl 2-(2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate
CID 117317823
ethyl 6,8-dimethyl-4-oxo-3H-quinoline-3-carboxylate
CID 78199675
6-ethoxycarbonylsulfanyl-2,3-dihydro-1,4-dithiine-5-thiolate
CID 100920952
ethyl (R)-2,4,6-trimethylbenzenesulfinate
CID 175883354
methane;O-(2,4,6-trimethylphenyl)sulfanylhydroxylamine
CID 167522509

Frequently Asked Questions

What is the IUPAC name of ethyl (2,4,6-trimethylphenyl)sulfanylformate?
The IUPAC name of ethyl (2,4,6-trimethylphenyl)sulfanylformate (CID 117035888) is ethyl (2,4,6-trimethylphenyl)sulfanylformate.
What is the SMILES notation for ethyl (2,4,6-trimethylphenyl)sulfanylformate?
The canonical SMILES for ethyl (2,4,6-trimethylphenyl)sulfanylformate is CCOC(=O)Sc1c(C)cc(C)cc1C.
What is the InChIKey of ethyl (2,4,6-trimethylphenyl)sulfanylformate?
The InChIKey is WLVFSQLESMKWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-5-14-12(13)15-11-9(3)6-8(2)7-10(11)4/h6-7H,5H2,1-4H3.
What are the key properties of ethyl (2,4,6-trimethylphenyl)sulfanylformate?
ethyl (2,4,6-trimethylphenyl)sulfanylformate has a molecular weight of 224.32 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2,4,6-trimethylphenyl)sulfanylformate is sourced from PubChem (CID 117035888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).