S-(2-phenylethyl) 2,4,6-triethylbenzenecarbothioate

C21H26OS — CID 605137

IUPACS-(2-phenylethyl) 2,4,6-triethylbenzenecarbothioate
SMILESCCc1cc(CC)c(C(=O)SCCc2ccccc2)c(CC)c1
InChIInChI=1S/C21H26OS/c1-4-16-14-18(5-2)20(19(6-3)15-16)21(22)23-13-12-17-10-8-7-9-11-17/h7-11,14-15H,4-6,12-13H2,1-3H3
InChIKeyIHVGYEYKGBPSRB-UHFFFAOYSA-N
MW326.50 g/mol
LogP5.49
Rot. Bonds7

About S-(2-phenylethyl) 2,4,6-triethylbenzenecarbothioate

S-(2-phenylethyl) 2,4,6-triethylbenzenecarbothioate (PubChem CID 605137) has the molecular formula C21H26OS and a molecular weight of 326.50 g/mol. Its IUPAC name is S-(2-phenylethyl) 2,4,6-triethylbenzenecarbothioate.

Molecular Properties

Compound NameS-(2-phenylethyl) 2,4,6-triethylbenzenecarbothioate
PubChem CID605137
Molecular FormulaC21H26OS
Molecular Weight326.50 g/mol
Exact Mass326.17
IUPAC NameS-(2-phenylethyl) 2,4,6-triethylbenzenecarbothioate
SMILESCCc1cc(CC)c(C(=O)SCCc2ccccc2)c(CC)c1
InChIInChI=1S/C21H26OS/c1-4-16-14-18(5-2)20(19(6-3)15-16)21(22)23-13-12-17-10-8-7-9-11-17/h7-11,14-15H,4-6,12-13H2,1-3H3
InChIKeyIHVGYEYKGBPSRB-UHFFFAOYSA-N
XLogP5.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.50
LogP ≤ 55.49
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

diphenylphosphanyl-(2,4,6-triethylphenyl)methanone
CID 141148656
3-ethyl-5-(2-phenylethyl)benzoic acid
CID 142197554
2-phenyl-N-(2,4,6-triethylphenyl)acetamide
CID 3115580
2-phenylethyl N-phenylpropanimidothioate
CID 69128548
S-(2-phenylethyl) 2-bromo-2-methylpropanethioate
CID 71421981
2-benzylsulfanyl-6-ethylbenzoic acid
CID 174351010
S-[2-(4-fluorophenyl)ethyl] benzenecarbothioate
CID 11687552
2,4,6-triethylbenzoyl iodide
CID 139959913
1-benzyl-2,4-diethylbenzene
CID 139691839
butane-2,3-dione;ethylbenzene
CID 174875574
S-(2-phenylethyl) (Z,3S)-3-ethyl-4-methylhex-4-enethioate
CID 163255422
1-ethyl-3-(2-phenylethyl)benzene;molecular hydrogen
CID 142077285

Frequently Asked Questions

What is the IUPAC name of S-(2-phenylethyl) 2,4,6-triethylbenzenecarbothioate?
The IUPAC name of S-(2-phenylethyl) 2,4,6-triethylbenzenecarbothioate (CID 605137) is S-(2-phenylethyl) 2,4,6-triethylbenzenecarbothioate.
What is the SMILES notation for S-(2-phenylethyl) 2,4,6-triethylbenzenecarbothioate?
The canonical SMILES for S-(2-phenylethyl) 2,4,6-triethylbenzenecarbothioate is CCc1cc(CC)c(C(=O)SCCc2ccccc2)c(CC)c1.
What is the InChIKey of S-(2-phenylethyl) 2,4,6-triethylbenzenecarbothioate?
The InChIKey is IHVGYEYKGBPSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26OS/c1-4-16-14-18(5-2)20(19(6-3)15-16)21(22)23-13-12-17-10-8-7-9-11-17/h7-11,14-15H,4-6,12-13H2,1-3H3.
What are the key properties of S-(2-phenylethyl) 2,4,6-triethylbenzenecarbothioate?
S-(2-phenylethyl) 2,4,6-triethylbenzenecarbothioate has a molecular weight of 326.50 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-phenylethyl) 2,4,6-triethylbenzenecarbothioate is sourced from PubChem (CID 605137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).