S-(4-methylphenyl) 2-phenylpropanethioate

C16H16OS — CID 164670935

IUPACS-(4-methylphenyl) 2-phenylpropanethioate
SMILESCc1ccc(SC(=O)C(C)c2ccccc2)cc1
InChIInChI=1S/C16H16OS/c1-12-8-10-15(11-9-12)18-16(17)13(2)14-6-4-3-5-7-14/h3-11,13H,1-2H3
InChIKeyDSBYHIZTENTXSQ-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.42
Rot. Bonds3

About S-(4-methylphenyl) 2-phenylpropanethioate

S-(4-methylphenyl) 2-phenylpropanethioate (PubChem CID 164670935) has the molecular formula C16H16OS and a molecular weight of 256.37 g/mol. Its IUPAC name is S-(4-methylphenyl) 2-phenylpropanethioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 2-phenylpropanethioate
PubChem CID164670935
Molecular FormulaC16H16OS
Molecular Weight256.37 g/mol
Exact Mass256.09
IUPAC NameS-(4-methylphenyl) 2-phenylpropanethioate
SMILESCc1ccc(SC(=O)C(C)c2ccccc2)cc1
InChIInChI=1S/C16H16OS/c1-12-8-10-15(11-9-12)18-16(17)13(2)14-6-4-3-5-7-14/h3-11,13H,1-2H3
InChIKeyDSBYHIZTENTXSQ-UHFFFAOYSA-N
XLogP4.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methanone, (4-((4-methylphenyl)thio)phenyl)phenyl-
CID 174341
1-(4-(Phenylthio)phenyl)ethan-1-one
CID 66287
S-(4-Methylphenyl) benzenecarbothioate
CID 25207
4-((4-Methylphenyl)sulfonyl)-4-phenyl-2-butanone
CID 3127843
(E)-3-(4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one
CID 5377374
Bis(4-acetylphenyl)sulfide
CID 520243
trans-4'-Methyl-4-(methylthio)chalcone
CID 5377812
3-Isopropyl-4-(phenylthio)naphthalene-1,2-dione
CID 44409669
3-[(4-Methylphenyl)thio]-1-phenyl-2-propen-1-one
CID 2245367
Bis(4-methylsulfanylphenyl)methanone
CID 291368
3-(4-Methylphenyl)sulfanyl-1,3-diphenylpropan-1-one
CID 11131387
2-[4-(Methylsulfanyl)phenyl]propanal
CID 105439102

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 2-phenylpropanethioate?
The IUPAC name of S-(4-methylphenyl) 2-phenylpropanethioate (CID 164670935) is S-(4-methylphenyl) 2-phenylpropanethioate.
What is the SMILES notation for S-(4-methylphenyl) 2-phenylpropanethioate?
The canonical SMILES for S-(4-methylphenyl) 2-phenylpropanethioate is Cc1ccc(SC(=O)C(C)c2ccccc2)cc1.
What is the InChIKey of S-(4-methylphenyl) 2-phenylpropanethioate?
The InChIKey is DSBYHIZTENTXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS/c1-12-8-10-15(11-9-12)18-16(17)13(2)14-6-4-3-5-7-14/h3-11,13H,1-2H3.
What are the key properties of S-(4-methylphenyl) 2-phenylpropanethioate?
S-(4-methylphenyl) 2-phenylpropanethioate has a molecular weight of 256.37 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 2-phenylpropanethioate is sourced from PubChem (CID 164670935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).