O-ethyl 2-methyl-3-tri(propan-2-yl)silylbenzenecarbothioate

C19H32OSSi — CID 141328478

IUPACO-ethyl 2-methyl-3-tri(propan-2-yl)silylbenzenecarbothioate
SMILESCCOC(=S)c1cccc([Si](C(C)C)(C(C)C)C(C)C)c1C
InChIInChI=1S/C19H32OSSi/c1-9-20-19(21)17-11-10-12-18(16(17)8)22(13(2)3,14(4)5)15(6)7/h10-15H,9H2,1-8H3
InChIKeyPVJOIIKWFGMBFJ-UHFFFAOYSA-N
MW336.62 g/mol
LogP5.59
Rot. Bonds6

About O-ethyl 2-methyl-3-tri(propan-2-yl)silylbenzenecarbothioate

O-ethyl 2-methyl-3-tri(propan-2-yl)silylbenzenecarbothioate (PubChem CID 141328478) has the molecular formula C19H32OSSi and a molecular weight of 336.62 g/mol. Its IUPAC name is O-ethyl 2-methyl-3-tri(propan-2-yl)silylbenzenecarbothioate.

Molecular Properties

Compound NameO-ethyl 2-methyl-3-tri(propan-2-yl)silylbenzenecarbothioate
PubChem CID141328478
Molecular FormulaC19H32OSSi
Molecular Weight336.62 g/mol
Exact Mass336.19
IUPAC NameO-ethyl 2-methyl-3-tri(propan-2-yl)silylbenzenecarbothioate
SMILESCCOC(=S)c1cccc([Si](C(C)C)(C(C)C)C(C)C)c1C
InChIInChI=1S/C19H32OSSi/c1-9-20-19(21)17-11-10-12-18(16(17)8)22(13(2)3,14(4)5)15(6)7/h10-15H,9H2,1-8H3
InChIKeyPVJOIIKWFGMBFJ-UHFFFAOYSA-N
XLogP5.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.62
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

O-ethyl 2-methylbenzenecarbothioate
CID 54521413
O-ethyl 2-(diethylcarbamothioyl)benzenecarbothioate
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CID 54395730
O-ethyl 2,4-dimethyl-3-(3-methyl-1,2-oxazol-5-yl)benzenecarbothioate
CID 22628432
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-methylbenzamide
CID 61180394
ethyl 2-(2-carbamothioyl-6-methylanilino)propanoate
CID 107108016
ethyl 2-(2-chloropropanoyl)-3-methylbenzoate
CID 134631728
ethyl 2-[(6-carbamothioyl-2-pyridinyl)amino]propanoate
CID 64589637
ethyl (2S)-2-(2,6-dipropylphenoxy)propanoate
CID 125497853
bis(2-methylpropyl) 3-propylbenzene-1,2-dicarboxylate
CID 138733994
ethyl 2-[3-(2-bromopropanoyl)-2-methylphenyl]acetate
CID 134614855
2-(2-bromopropanoyl)-3-ethoxycarbonylbenzoic acid
CID 134640726

Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-methyl-3-tri(propan-2-yl)silylbenzenecarbothioate?
The IUPAC name of O-ethyl 2-methyl-3-tri(propan-2-yl)silylbenzenecarbothioate (CID 141328478) is O-ethyl 2-methyl-3-tri(propan-2-yl)silylbenzenecarbothioate.
What is the SMILES notation for O-ethyl 2-methyl-3-tri(propan-2-yl)silylbenzenecarbothioate?
The canonical SMILES for O-ethyl 2-methyl-3-tri(propan-2-yl)silylbenzenecarbothioate is CCOC(=S)c1cccc([Si](C(C)C)(C(C)C)C(C)C)c1C.
What is the InChIKey of O-ethyl 2-methyl-3-tri(propan-2-yl)silylbenzenecarbothioate?
The InChIKey is PVJOIIKWFGMBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32OSSi/c1-9-20-19(21)17-11-10-12-18(16(17)8)22(13(2)3,14(4)5)15(6)7/h10-15H,9H2,1-8H3.
What are the key properties of O-ethyl 2-methyl-3-tri(propan-2-yl)silylbenzenecarbothioate?
O-ethyl 2-methyl-3-tri(propan-2-yl)silylbenzenecarbothioate has a molecular weight of 336.62 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-methyl-3-tri(propan-2-yl)silylbenzenecarbothioate is sourced from PubChem (CID 141328478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).