S-[bis(4-methylphenyl)methyl] ethanethioate

C17H18OS — CID 12656516

IUPACS-[bis(4-methylphenyl)methyl] ethanethioate
SMILESCC(=O)SC(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C17H18OS/c1-12-4-8-15(9-5-12)17(19-14(3)18)16-10-6-13(2)7-11-16/h4-11,17H,1-3H3
InChIKeyHZSVPTXAQQRBTJ-UHFFFAOYSA-N
MW270.40 g/mol
LogP4.67
Rot. Bonds3

About S-[bis(4-methylphenyl)methyl] ethanethioate

S-[bis(4-methylphenyl)methyl] ethanethioate (PubChem CID 12656516) has the molecular formula C17H18OS and a molecular weight of 270.40 g/mol. Its IUPAC name is S-[bis(4-methylphenyl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[bis(4-methylphenyl)methyl] ethanethioate
PubChem CID12656516
Molecular FormulaC17H18OS
Molecular Weight270.40 g/mol
Exact Mass270.11
IUPAC NameS-[bis(4-methylphenyl)methyl] ethanethioate
SMILESCC(=O)SC(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C17H18OS/c1-12-4-8-15(9-5-12)17(19-14(3)18)16-10-6-13(2)7-11-16/h4-11,17H,1-3H3
InChIKeyHZSVPTXAQQRBTJ-UHFFFAOYSA-N
XLogP4.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.67
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

S-[bis[4-(dimethylamino)phenyl]methyl] ethanethioate
CID 12656517
butan-2-one;1-methyl-4-propan-2-ylbenzene
CID 163264285
[acetyloxy-(4-methylphenyl)methyl] acetate
CID 577125
(3S)-4-hydroxy-3-(4-methylphenyl)butan-2-one
CID 122606253
carbonic acid;1,4-xylene
CID 89415214
4-bromo-3-(4-methylphenyl)butan-2-one
CID 90423564
2-(4-methylphenyl)propanoyl chloride
CID 14946079
S-[1-(4-methylphenyl)ethyl] benzenecarbothioate
CID 15908737
acetyl 2-(4-methylphenyl)propanoate
CID 174752977
2-methylpropanoic acid;1,4-xylene
CID 142846820
4-(dimethylamino)-4-(4-methylphenyl)butan-2-one
CID 82126356
[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl] acetate
CID 91998811

Frequently Asked Questions

What is the IUPAC name of S-[bis(4-methylphenyl)methyl] ethanethioate?
The IUPAC name of S-[bis(4-methylphenyl)methyl] ethanethioate (CID 12656516) is S-[bis(4-methylphenyl)methyl] ethanethioate.
What is the SMILES notation for S-[bis(4-methylphenyl)methyl] ethanethioate?
The canonical SMILES for S-[bis(4-methylphenyl)methyl] ethanethioate is CC(=O)SC(c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of S-[bis(4-methylphenyl)methyl] ethanethioate?
The InChIKey is HZSVPTXAQQRBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18OS/c1-12-4-8-15(9-5-12)17(19-14(3)18)16-10-6-13(2)7-11-16/h4-11,17H,1-3H3.
What are the key properties of S-[bis(4-methylphenyl)methyl] ethanethioate?
S-[bis(4-methylphenyl)methyl] ethanethioate has a molecular weight of 270.40 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[bis(4-methylphenyl)methyl] ethanethioate is sourced from PubChem (CID 12656516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).