ethyl 2-(4-methoxybenzoyl)sulfanylacetate

C12H14O4S — CID 175225578

IUPACethyl 2-(4-methoxybenzoyl)sulfanylacetate
SMILESCCOC(=O)CSC(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H14O4S/c1-3-16-11(13)8-17-12(14)9-4-6-10(15-2)7-5-9/h4-7H,3,8H2,1-2H3
InChIKeyDSURJCJXSZWNJI-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.13
Rot. Bonds5

About ethyl 2-(4-methoxybenzoyl)sulfanylacetate

ethyl 2-(4-methoxybenzoyl)sulfanylacetate (PubChem CID 175225578) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is ethyl 2-(4-methoxybenzoyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(4-methoxybenzoyl)sulfanylacetate
PubChem CID175225578
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Nameethyl 2-(4-methoxybenzoyl)sulfanylacetate
SMILESCCOC(=O)CSC(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H14O4S/c1-3-16-11(13)8-17-12(14)9-4-6-10(15-2)7-5-9/h4-7H,3,8H2,1-2H3
InChIKeyDSURJCJXSZWNJI-UHFFFAOYSA-N
XLogP2.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
ethyl 2-[2-(4-methoxyphenyl)ethanethioyl]sulfanylacetate
CID 14294104
S-phenacyl 4-methoxybenzenecarbothioate
CID 135051267
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]acetate
CID 78790188
S-(2-methoxyethyl) 4-methoxybenzenecarbothioate
CID 121219372
ethyl 3,3-bis(4-methoxyphenyl)-2-methylprop-2-enoate
CID 19421674
ethyl 3-(4-methoxyphenyl)-3-oxopropanoate;1-(4-methoxyphenyl)ethanone
CID 158865973
ethyl 3,4-bis(4-methoxyphenyl)but-3-enoate
CID 67000278
ethyl 5,5-bis(4-methoxyphenyl)-3-oxopent-4-enoate
CID 13200807
ethyl acetate;4-methoxybenzoic acid
CID 158342660
ethyl (E)-3-(4-methoxyphenyl)-2-methylbut-2-enoate
CID 14981539

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxybenzoyl)sulfanylacetate?
The IUPAC name of ethyl 2-(4-methoxybenzoyl)sulfanylacetate (CID 175225578) is ethyl 2-(4-methoxybenzoyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(4-methoxybenzoyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(4-methoxybenzoyl)sulfanylacetate is CCOC(=O)CSC(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-(4-methoxybenzoyl)sulfanylacetate?
The InChIKey is DSURJCJXSZWNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-3-16-11(13)8-17-12(14)9-4-6-10(15-2)7-5-9/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(4-methoxybenzoyl)sulfanylacetate?
ethyl 2-(4-methoxybenzoyl)sulfanylacetate has a molecular weight of 254.31 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxybenzoyl)sulfanylacetate is sourced from PubChem (CID 175225578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).