S-phenyl 4-methoxybenzenecarbothioate

C14H12O2S — CID 584686

IUPACS-phenyl 4-methoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)Sc2ccccc2)cc1
InChIInChI=1S/C14H12O2S/c1-16-12-9-7-11(8-10-12)14(15)17-13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyHLPIUBYKAZDTHR-UHFFFAOYSA-N
MW244.31 g/mol
LogP3.63
Rot. Bonds3

About S-phenyl 4-methoxybenzenecarbothioate

S-phenyl 4-methoxybenzenecarbothioate (PubChem CID 584686) has the molecular formula C14H12O2S and a molecular weight of 244.31 g/mol. Its IUPAC name is S-phenyl 4-methoxybenzenecarbothioate.

Molecular Properties

Compound NameS-phenyl 4-methoxybenzenecarbothioate
PubChem CID584686
Molecular FormulaC14H12O2S
Molecular Weight244.31 g/mol
Exact Mass244.06
IUPAC NameS-phenyl 4-methoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)Sc2ccccc2)cc1
InChIInChI=1S/C14H12O2S/c1-16-12-9-7-11(8-10-12)14(15)17-13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyHLPIUBYKAZDTHR-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4'-Methoxyacetophenone
CID 7476
4-Methoxybenzaldehyde
CID 31244
4'-Methoxychalcone
CID 641818
1-(4-Methoxy-phenyl)-2-phenyl-ethane-1,2-dione
CID 31494
4,4'-Dimethoxybenzil
CID 71043
4-Methoxychalcone
CID 641819
4-Phenoxybenzaldehyde
CID 66139
4-Methoxybenzophenone
CID 69146
4,4'-Dimethoxychalcone
CID 5377817
4-Propanoylanisole
CID 67144
4-Acetylphenyl ether
CID 17471
4'-Methoxy-2-(phenylsulfonyl)acetophenone
CID 4271571

Frequently Asked Questions

What is the IUPAC name of S-phenyl 4-methoxybenzenecarbothioate?
The IUPAC name of S-phenyl 4-methoxybenzenecarbothioate (CID 584686) is S-phenyl 4-methoxybenzenecarbothioate.
What is the SMILES notation for S-phenyl 4-methoxybenzenecarbothioate?
The canonical SMILES for S-phenyl 4-methoxybenzenecarbothioate is COc1ccc(C(=O)Sc2ccccc2)cc1.
What is the InChIKey of S-phenyl 4-methoxybenzenecarbothioate?
The InChIKey is HLPIUBYKAZDTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2S/c1-16-12-9-7-11(8-10-12)14(15)17-13-5-3-2-4-6-13/h2-10H,1H3.
What are the key properties of S-phenyl 4-methoxybenzenecarbothioate?
S-phenyl 4-methoxybenzenecarbothioate has a molecular weight of 244.31 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 4-methoxybenzenecarbothioate is sourced from PubChem (CID 584686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).