methylsulfanyl 4-phenylbenzoate

C14H12O2S — CID 91284113

IUPACmethylsulfanyl 4-phenylbenzoate
SMILESCSOC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C14H12O2S/c1-17-16-14(15)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyPDDYJMZXPBCBKS-UHFFFAOYSA-N
MW244.31 g/mol
LogP3.79
Rot. Bonds3

About methylsulfanyl 4-phenylbenzoate

methylsulfanyl 4-phenylbenzoate (PubChem CID 91284113) has the molecular formula C14H12O2S and a molecular weight of 244.31 g/mol. Its IUPAC name is methylsulfanyl 4-phenylbenzoate.

Molecular Properties

Compound Namemethylsulfanyl 4-phenylbenzoate
PubChem CID91284113
Molecular FormulaC14H12O2S
Molecular Weight244.31 g/mol
Exact Mass244.06
IUPAC Namemethylsulfanyl 4-phenylbenzoate
SMILESCSOC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C14H12O2S/c1-17-16-14(15)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyPDDYJMZXPBCBKS-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-phenylazulene-6-carboxylate
CID 23257786
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
methyl 4-(4-phenylphenoxy)benzoate
CID 15230373
ethyl-(4-phenylbenzoyl)oxychloranium
CID 148936273
ethane;1-(4-phenylphenyl)ethanone
CID 123256888
ethyl 4-azulen-2-ylbenzoate
CID 122206706
[3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate
CID 170939271
phenyl-(4-phenylphenyl)methanone
CID 155775877
ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
CID 14669998
(2-ethoxy-2-oxoethyl) 4-phenylbenzoate
CID 78788675
formaldehyde;1-(4-phenylphenyl)ethanone
CID 70138371
[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate
CID 67736899

Frequently Asked Questions

What is the IUPAC name of methylsulfanyl 4-phenylbenzoate?
The IUPAC name of methylsulfanyl 4-phenylbenzoate (CID 91284113) is methylsulfanyl 4-phenylbenzoate.
What is the SMILES notation for methylsulfanyl 4-phenylbenzoate?
The canonical SMILES for methylsulfanyl 4-phenylbenzoate is CSOC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methylsulfanyl 4-phenylbenzoate?
The InChIKey is PDDYJMZXPBCBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2S/c1-17-16-14(15)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of methylsulfanyl 4-phenylbenzoate?
methylsulfanyl 4-phenylbenzoate has a molecular weight of 244.31 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanyl 4-phenylbenzoate is sourced from PubChem (CID 91284113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).