ethyl (4-methoxy-3-methylphenyl)sulfanylformate

C11H14O3S — CID 117035892

IUPACethyl (4-methoxy-3-methylphenyl)sulfanylformate
SMILESCCOC(=O)Sc1ccc(OC)c(C)c1
InChIInChI=1S/C11H14O3S/c1-4-14-11(12)15-9-5-6-10(13-3)8(2)7-9/h5-7H,4H2,1-3H3
InChIKeyXJFKRKAOERDONC-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.25
Rot. Bonds3

About ethyl (4-methoxy-3-methylphenyl)sulfanylformate

ethyl (4-methoxy-3-methylphenyl)sulfanylformate (PubChem CID 117035892) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is ethyl (4-methoxy-3-methylphenyl)sulfanylformate.

Molecular Properties

Compound Nameethyl (4-methoxy-3-methylphenyl)sulfanylformate
PubChem CID117035892
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Nameethyl (4-methoxy-3-methylphenyl)sulfanylformate
SMILESCCOC(=O)Sc1ccc(OC)c(C)c1
InChIInChI=1S/C11H14O3S/c1-4-14-11(12)15-9-5-6-10(13-3)8(2)7-9/h5-7H,4H2,1-3H3
InChIKeyXJFKRKAOERDONC-UHFFFAOYSA-N
XLogP3.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxy-3-methylphenyl)sulfanylbutanoic acid
CID 117035324
ethyl acetate;1-methoxy-2,4-dimethylbenzene
CID 174810221
(4-methoxy-3-methylphenyl)sulfanylhydrazine
CID 117036006
S-(4-methoxy-3-methylphenyl) methanethioate
CID 117033657
1-methoxy-2-methyl-4-(methyldisulfanyl)benzene
CID 58500296
4-(4-methoxy-3-methylphenyl)sulfanyl-2-methylphenol
CID 54033630
4-(2,2-dimethylpropylsulfanyl)-1-methoxy-2-methylbenzene
CID 170743959
ethyl 4-(3,4-dimethylphenyl)sulfanyl-3-oxobutanoate
CID 60644018
ethyl 4-ethylsulfanyl-2-methoxybenzoate
CID 91876131
1-(4-methoxy-3-methylphenyl)sulfanylcyclopropane-1-carboxylic acid
CID 117032210
3-(4-methoxy-3-methylphenyl)sulfanyl-2,2-dimethylpropan-1-amine
CID 117032776
ethyl 2-methyl-2-(2-methyl-4-methylsulfanylphenoxy)propanoate
CID 71192492

Frequently Asked Questions

What is the IUPAC name of ethyl (4-methoxy-3-methylphenyl)sulfanylformate?
The IUPAC name of ethyl (4-methoxy-3-methylphenyl)sulfanylformate (CID 117035892) is ethyl (4-methoxy-3-methylphenyl)sulfanylformate.
What is the SMILES notation for ethyl (4-methoxy-3-methylphenyl)sulfanylformate?
The canonical SMILES for ethyl (4-methoxy-3-methylphenyl)sulfanylformate is CCOC(=O)Sc1ccc(OC)c(C)c1.
What is the InChIKey of ethyl (4-methoxy-3-methylphenyl)sulfanylformate?
The InChIKey is XJFKRKAOERDONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-4-14-11(12)15-9-5-6-10(13-3)8(2)7-9/h5-7H,4H2,1-3H3.
What are the key properties of ethyl (4-methoxy-3-methylphenyl)sulfanylformate?
ethyl (4-methoxy-3-methylphenyl)sulfanylformate has a molecular weight of 226.30 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4-methoxy-3-methylphenyl)sulfanylformate is sourced from PubChem (CID 117035892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).