S-phenyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzenecarbothioate

C23H30OS2Si — CID 16720454

IUPACS-phenyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzenecarbothioate
SMILESCC(C)=CCc1cccc(C(=O)Sc2ccccc2)c1SCC[Si](C)(C)C
InChIInChI=1S/C23H30OS2Si/c1-18(2)14-15-19-10-9-13-21(22(19)25-16-17-27(3,4)5)23(24)26-20-11-7-6-8-12-20/h6-14H,15-17H2,1-5H3
InChIKeyLCMDXPHVUDNFRF-UHFFFAOYSA-N
MW414.71 g/mol
LogP7.56
Rot. Bonds8

About S-phenyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzenecarbothioate

S-phenyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzenecarbothioate (PubChem CID 16720454) has the molecular formula C23H30OS2Si and a molecular weight of 414.71 g/mol. Its IUPAC name is S-phenyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzenecarbothioate.

Molecular Properties

Compound NameS-phenyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzenecarbothioate
PubChem CID16720454
Molecular FormulaC23H30OS2Si
Molecular Weight414.71 g/mol
Exact Mass414.15
IUPAC NameS-phenyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzenecarbothioate
SMILESCC(C)=CCc1cccc(C(=O)Sc2ccccc2)c1SCC[Si](C)(C)C
InChIInChI=1S/C23H30OS2Si/c1-18(2)14-15-19-10-9-13-21(22(19)25-16-17-27(3,4)5)23(24)26-20-11-7-6-8-12-20/h6-14H,15-17H2,1-5H3
InChIKeyLCMDXPHVUDNFRF-UHFFFAOYSA-N
XLogP7.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.71
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzoic acid
CID 6421168
1-[2-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone
CID 44604289
methyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfinyl)benzoate
CID 16720457
S-phenyl 3,7-dimethylocta-2,6-dienethioate
CID 71317744
S-phenyl (3E)-4,8-dimethylnona-3,7-dienethioate
CID 10540304
2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid
CID 72986215
3-(methoxymethyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid
CID 68789854
2-(trimethylsilylmethylcarbamoyl)benzoic acid
CID 59089159
1-S,4-S-diphenyl benzene-1,4-dicarbothioate
CID 15851968
3-amino-1-naphthalen-1-yl-2-(2-trimethylsilylethylsulfanyl)propan-1-one
CID 57104968
2-[2-(aminomethyl)phenyl]-N-(3-methylbut-2-enyl)acetamide
CID 106186730
2-prop-2-enylbenzoic acid
CID 2752991

Frequently Asked Questions

What is the IUPAC name of S-phenyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzenecarbothioate?
The IUPAC name of S-phenyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzenecarbothioate (CID 16720454) is S-phenyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzenecarbothioate.
What is the SMILES notation for S-phenyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzenecarbothioate?
The canonical SMILES for S-phenyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzenecarbothioate is CC(C)=CCc1cccc(C(=O)Sc2ccccc2)c1SCC[Si](C)(C)C.
What is the InChIKey of S-phenyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzenecarbothioate?
The InChIKey is LCMDXPHVUDNFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30OS2Si/c1-18(2)14-15-19-10-9-13-21(22(19)25-16-17-27(3,4)5)23(24)26-20-11-7-6-8-12-20/h6-14H,15-17H2,1-5H3.
What are the key properties of S-phenyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzenecarbothioate?
S-phenyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzenecarbothioate has a molecular weight of 414.71 g/mol, XLogP of 7.56, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzenecarbothioate is sourced from PubChem (CID 16720454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).