S-phenacyl 4-methoxybenzenecarbothioate

C16H14O3S — CID 135051267

IUPACS-phenacyl 4-methoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)SCC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14O3S/c1-19-14-9-7-13(8-10-14)16(18)20-11-15(17)12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyAGFMQUNLSLBCTH-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.45
Rot. Bonds5

About S-phenacyl 4-methoxybenzenecarbothioate

S-phenacyl 4-methoxybenzenecarbothioate (PubChem CID 135051267) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is S-phenacyl 4-methoxybenzenecarbothioate.

Molecular Properties

Compound NameS-phenacyl 4-methoxybenzenecarbothioate
PubChem CID135051267
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC NameS-phenacyl 4-methoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)SCC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14O3S/c1-19-14-9-7-13(8-10-14)16(18)20-11-15(17)12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyAGFMQUNLSLBCTH-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.45
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

ethyl 2-(4-methoxybenzoyl)sulfanylacetate
CID 175225578
1-(6-methoxynaphthalen-2-yl)-3-phenylpropane-1,3-dione
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[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
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S-(2-methoxyethyl) 4-methoxybenzenecarbothioate
CID 121219372
phenacyl N-benzyl-N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidothioate;hydrobromide
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CID 19629302
N-[4-[2-(4-methoxyphenyl)sulfanylacetyl]phenyl]benzamide
CID 8673492
1-(4-methoxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone
CID 7145313
2-(2-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)ethanone
CID 43412223
1-(4-methoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 865593
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954
anisole;1-phenylpropan-1-one;propan-2-one
CID 174786879

Frequently Asked Questions

What is the IUPAC name of S-phenacyl 4-methoxybenzenecarbothioate?
The IUPAC name of S-phenacyl 4-methoxybenzenecarbothioate (CID 135051267) is S-phenacyl 4-methoxybenzenecarbothioate.
What is the SMILES notation for S-phenacyl 4-methoxybenzenecarbothioate?
The canonical SMILES for S-phenacyl 4-methoxybenzenecarbothioate is COc1ccc(C(=O)SCC(=O)c2ccccc2)cc1.
What is the InChIKey of S-phenacyl 4-methoxybenzenecarbothioate?
The InChIKey is AGFMQUNLSLBCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S/c1-19-14-9-7-13(8-10-14)16(18)20-11-15(17)12-5-3-2-4-6-12/h2-10H,11H2,1H3.
What are the key properties of S-phenacyl 4-methoxybenzenecarbothioate?
S-phenacyl 4-methoxybenzenecarbothioate has a molecular weight of 286.35 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenacyl 4-methoxybenzenecarbothioate is sourced from PubChem (CID 135051267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).