2-trimethylsilylethyl N-[(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamate

C18H29NO2SSi — CID 57132286

IUPAC2-trimethylsilylethyl N-[(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamate
SMILESC[Si](C)(C)CCOC(=O)N[C@@]12CCCC[C@@H]1CCc1sccc12
InChIInChI=1S/C18H29NO2SSi/c1-23(2,3)13-11-21-17(20)19-18-10-5-4-6-14(18)7-8-16-15(18)9-12-22-16/h9,12,14H,4-8,10-11,13H2,1-3H3,(H,19,20)/t14-,18+/m1/s1
InChIKeyQURILVCJLQHMCO-KDOFPFPSSA-N
MW351.59 g/mol
LogP5.14
Rot. Bonds4

About 2-trimethylsilylethyl N-[(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamate

2-trimethylsilylethyl N-[(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamate (PubChem CID 57132286) has the molecular formula C18H29NO2SSi and a molecular weight of 351.59 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamate.

Molecular Properties

Compound Name2-trimethylsilylethyl N-[(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamate
PubChem CID57132286
Molecular FormulaC18H29NO2SSi
Molecular Weight351.59 g/mol
Exact Mass351.17
IUPAC Name2-trimethylsilylethyl N-[(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamate
SMILESC[Si](C)(C)CCOC(=O)N[C@@]12CCCC[C@@H]1CCc1sccc12
InChIInChI=1S/C18H29NO2SSi/c1-23(2,3)13-11-21-17(20)19-18-10-5-4-6-14(18)7-8-16-15(18)9-12-22-16/h9,12,14H,4-8,10-11,13H2,1-3H3,(H,19,20)/t14-,18+/m1/s1
InChIKeyQURILVCJLQHMCO-KDOFPFPSSA-N
XLogP5.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.59
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl N-[(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamate?
The IUPAC name of 2-trimethylsilylethyl N-[(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamate (CID 57132286) is 2-trimethylsilylethyl N-[(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamate.
What is the SMILES notation for 2-trimethylsilylethyl N-[(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamate?
The canonical SMILES for 2-trimethylsilylethyl N-[(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamate is C[Si](C)(C)CCOC(=O)N[C@@]12CCCC[C@@H]1CCc1sccc12.
What is the InChIKey of 2-trimethylsilylethyl N-[(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamate?
The InChIKey is QURILVCJLQHMCO-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H29NO2SSi/c1-23(2,3)13-11-21-17(20)19-18-10-5-4-6-14(18)7-8-16-15(18)9-12-22-16/h9,12,14H,4-8,10-11,13H2,1-3H3,(H,19,20)/t14-,18+/m1/s1.
What are the key properties of 2-trimethylsilylethyl N-[(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamate?
2-trimethylsilylethyl N-[(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamate has a molecular weight of 351.59 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl N-[(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamate is sourced from PubChem (CID 57132286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).