N-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]-2-methylpropan-2-amine

C27H35NSSi — CID 147312660

IUPACN-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]-2-methylpropan-2-amine
SMILESCC1=C(C)C([Si](C)(NC(C)(C)C)c2c(C)cc(C)cc2C)c2sc3ccccc3c21
InChIInChI=1S/C27H35NSSi/c1-16-14-17(2)25(18(3)15-16)30(9,28-27(6,7)8)26-20(5)19(4)23-21-12-10-11-13-22(21)29-24(23)26/h10-15,26,28H,1-9H3
InChIKeyCYGOVSBOYGGSCR-UHFFFAOYSA-N
MW433.74 g/mol
LogP7.13
Rot. Bonds3

About N-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]-2-methylpropan-2-amine

N-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]-2-methylpropan-2-amine (PubChem CID 147312660) has the molecular formula C27H35NSSi and a molecular weight of 433.74 g/mol. Its IUPAC name is N-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]-2-methylpropan-2-amine
PubChem CID147312660
Molecular FormulaC27H35NSSi
Molecular Weight433.74 g/mol
Exact Mass433.23
IUPAC NameN-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]-2-methylpropan-2-amine
SMILESCC1=C(C)C([Si](C)(NC(C)(C)C)c2c(C)cc(C)cc2C)c2sc3ccccc3c21
InChIInChI=1S/C27H35NSSi/c1-16-14-17(2)25(18(3)15-16)30(9,28-27(6,7)8)26-20(5)19(4)23-21-12-10-11-13-22(21)29-24(23)26/h10-15,26,28H,1-9H3
InChIKeyCYGOVSBOYGGSCR-UHFFFAOYSA-N
XLogP7.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.74
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]-2-methylpropan-2-amine (CID 147312660) is N-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]-2-methylpropan-2-amine is CC1=C(C)C([Si](C)(NC(C)(C)C)c2c(C)cc(C)cc2C)c2sc3ccccc3c21.
What is the InChIKey of N-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]-2-methylpropan-2-amine?
The InChIKey is CYGOVSBOYGGSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NSSi/c1-16-14-17(2)25(18(3)15-16)30(9,28-27(6,7)8)26-20(5)19(4)23-21-12-10-11-13-22(21)29-24(23)26/h10-15,26,28H,1-9H3.
What are the key properties of N-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]-2-methylpropan-2-amine?
N-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]-2-methylpropan-2-amine has a molecular weight of 433.74 g/mol, XLogP of 7.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]-2-methylpropan-2-amine is sourced from PubChem (CID 147312660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).