S-ethyl 2-[2-(2,3-dimethylbutan-2-yl)phenyl]benzenecarbothioate

C21H26OS — CID 176708794

IUPACS-ethyl 2-[2-(2,3-dimethylbutan-2-yl)phenyl]benzenecarbothioate
SMILESCCSC(=O)c1ccccc1-c1ccccc1C(C)(C)C(C)C
InChIInChI=1S/C21H26OS/c1-6-23-20(22)18-13-8-7-11-16(18)17-12-9-10-14-19(17)21(4,5)15(2)3/h7-15H,6H2,1-5H3
InChIKeyICQXPHGQIWVFGO-UHFFFAOYSA-N
MW326.51 g/mol
LogP6.18
Rot. Bonds5

About S-ethyl 2-[2-(2,3-dimethylbutan-2-yl)phenyl]benzenecarbothioate

S-ethyl 2-[2-(2,3-dimethylbutan-2-yl)phenyl]benzenecarbothioate (PubChem CID 176708794) has the molecular formula C21H26OS and a molecular weight of 326.51 g/mol. Its IUPAC name is S-ethyl 2-[2-(2,3-dimethylbutan-2-yl)phenyl]benzenecarbothioate.

Molecular Properties

Compound NameS-ethyl 2-[2-(2,3-dimethylbutan-2-yl)phenyl]benzenecarbothioate
PubChem CID176708794
Molecular FormulaC21H26OS
Molecular Weight326.51 g/mol
Exact Mass326.17
IUPAC NameS-ethyl 2-[2-(2,3-dimethylbutan-2-yl)phenyl]benzenecarbothioate
SMILESCCSC(=O)c1ccccc1-c1ccccc1C(C)(C)C(C)C
InChIInChI=1S/C21H26OS/c1-6-23-20(22)18-13-8-7-11-16(18)17-12-9-10-14-19(17)21(4,5)15(2)3/h7-15H,6H2,1-5H3
InChIKeyICQXPHGQIWVFGO-UHFFFAOYSA-N
XLogP6.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.51
LogP ≤ 56.18
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-ethyl 2-[2-(3-phenyl-3-sulfanylpropyl)phenyl]benzenecarbothioate
CID 176747669
1-(2,3-dimethylbutan-2-yl)-2-methylbenzene
CID 14195588
S-tert-butyl 2-(2-methylpropyl)benzenecarbothioate
CID 126559492
1-[2-(2,3,3-trimethylbutyl)phenyl]ethanone
CID 164668619
1-(2-tert-butylphenyl)-3-methylbutan-1-one
CID 114962409
2,4-dimethyl-2-(2-phenylphenyl)pentan-3-one
CID 91096503
S-ethyl 4-methylbenzenecarbothioate
CID 11182981
N-[2-(2-fluorophenyl)propan-2-yl]-2-methylpropanamide
CID 110441926
ethylsulfanyl-[(1S)-1-phenylprop-2-enyl]sulfanylmethanone
CID 102006743
2-(1,1-difluoro-2-methylpropyl)benzoic acid
CID 83856053
S-ethylsulfanyl 2-methylbenzenecarbothioate
CID 87154325
2-[2-(2-methylpropanoyl)phenyl]benzoic acid
CID 21063785

Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-[2-(2,3-dimethylbutan-2-yl)phenyl]benzenecarbothioate?
The IUPAC name of S-ethyl 2-[2-(2,3-dimethylbutan-2-yl)phenyl]benzenecarbothioate (CID 176708794) is S-ethyl 2-[2-(2,3-dimethylbutan-2-yl)phenyl]benzenecarbothioate.
What is the SMILES notation for S-ethyl 2-[2-(2,3-dimethylbutan-2-yl)phenyl]benzenecarbothioate?
The canonical SMILES for S-ethyl 2-[2-(2,3-dimethylbutan-2-yl)phenyl]benzenecarbothioate is CCSC(=O)c1ccccc1-c1ccccc1C(C)(C)C(C)C.
What is the InChIKey of S-ethyl 2-[2-(2,3-dimethylbutan-2-yl)phenyl]benzenecarbothioate?
The InChIKey is ICQXPHGQIWVFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26OS/c1-6-23-20(22)18-13-8-7-11-16(18)17-12-9-10-14-19(17)21(4,5)15(2)3/h7-15H,6H2,1-5H3.
What are the key properties of S-ethyl 2-[2-(2,3-dimethylbutan-2-yl)phenyl]benzenecarbothioate?
S-ethyl 2-[2-(2,3-dimethylbutan-2-yl)phenyl]benzenecarbothioate has a molecular weight of 326.51 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-[2-(2,3-dimethylbutan-2-yl)phenyl]benzenecarbothioate is sourced from PubChem (CID 176708794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).