N-[(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-dimethylsilyl]aniline

C25H29NSSi — CID 140821265

IUPACN-[(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-dimethylsilyl]aniline
SMILESCC1C(C)C([Si](C)(C)Nc2ccccc2)C2C=Cc3sc4ccccc4c3C12
InChIInChI=1S/C25H29NSSi/c1-16-17(2)25(28(3,4)26-18-10-6-5-7-11-18)20-14-15-22-24(23(16)20)19-12-8-9-13-21(19)27-22/h5-17,20,23,25-26H,1-4H3
InChIKeyVTYYGWYCQNZXPK-UHFFFAOYSA-N
MW403.67 g/mol
LogP7.60
Rot. Bonds3

About N-[(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-dimethylsilyl]aniline

N-[(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-dimethylsilyl]aniline (PubChem CID 140821265) has the molecular formula C25H29NSSi and a molecular weight of 403.67 g/mol. Its IUPAC name is N-[(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-dimethylsilyl]aniline.

Molecular Properties

Compound NameN-[(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-dimethylsilyl]aniline
PubChem CID140821265
Molecular FormulaC25H29NSSi
Molecular Weight403.67 g/mol
Exact Mass403.18
IUPAC NameN-[(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-dimethylsilyl]aniline
SMILESCC1C(C)C([Si](C)(C)Nc2ccccc2)C2C=Cc3sc4ccccc4c3C12
InChIInChI=1S/C25H29NSSi/c1-16-17(2)25(28(3,4)26-18-10-6-5-7-11-18)20-14-15-22-24(23(16)20)19-12-8-9-13-21(19)27-22/h5-17,20,23,25-26H,1-4H3
InChIKeyVTYYGWYCQNZXPK-UHFFFAOYSA-N
XLogP7.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.67
LogP ≤ 57.60
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-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-dimethylsilyl]aniline?
The IUPAC name of N-[(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-dimethylsilyl]aniline (CID 140821265) is N-[(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-dimethylsilyl]aniline.
What is the SMILES notation for N-[(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-dimethylsilyl]aniline?
The canonical SMILES for N-[(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-dimethylsilyl]aniline is CC1C(C)C([Si](C)(C)Nc2ccccc2)C2C=Cc3sc4ccccc4c3C12.
What is the InChIKey of N-[(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-dimethylsilyl]aniline?
The InChIKey is VTYYGWYCQNZXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NSSi/c1-16-17(2)25(28(3,4)26-18-10-6-5-7-11-18)20-14-15-22-24(23(16)20)19-12-8-9-13-21(19)27-22/h5-17,20,23,25-26H,1-4H3.
What are the key properties of N-[(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-dimethylsilyl]aniline?
N-[(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-dimethylsilyl]aniline has a molecular weight of 403.67 g/mol, XLogP of 7.60, 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-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-dimethylsilyl]aniline is sourced from PubChem (CID 140821265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).