N-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-dimethylsilyl]-4-methoxyaniline

C22H29NOSSi — CID 140819871

IUPACN-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-dimethylsilyl]-4-methoxyaniline
SMILESCOc1ccc(N[Si](C)(C)C2C(C)C(C)C3c4ccccc4SC32)cc1
InChIInChI=1S/C22H29NOSSi/c1-14-15(2)22(21-20(14)18-8-6-7-9-19(18)25-21)26(4,5)23-16-10-12-17(24-3)13-11-16/h6-15,20-23H,1-5H3
InChIKeyROKBTVYWZICZNS-UHFFFAOYSA-N
MW383.63 g/mol
LogP6.23
Rot. Bonds4

About N-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-dimethylsilyl]-4-methoxyaniline

N-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-dimethylsilyl]-4-methoxyaniline (PubChem CID 140819871) has the molecular formula C22H29NOSSi and a molecular weight of 383.63 g/mol. Its IUPAC name is N-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-dimethylsilyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-dimethylsilyl]-4-methoxyaniline
PubChem CID140819871
Molecular FormulaC22H29NOSSi
Molecular Weight383.63 g/mol
Exact Mass383.17
IUPAC NameN-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-dimethylsilyl]-4-methoxyaniline
SMILESCOc1ccc(N[Si](C)(C)C2C(C)C(C)C3c4ccccc4SC32)cc1
InChIInChI=1S/C22H29NOSSi/c1-14-15(2)22(21-20(14)18-8-6-7-9-19(18)25-21)26(4,5)23-16-10-12-17(24-3)13-11-16/h6-15,20-23H,1-5H3
InChIKeyROKBTVYWZICZNS-UHFFFAOYSA-N
XLogP6.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.63
LogP ≤ 56.23
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 N-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-dimethylsilyl]-4-methoxyaniline?
The IUPAC name of N-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-dimethylsilyl]-4-methoxyaniline (CID 140819871) is N-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-dimethylsilyl]-4-methoxyaniline.
What is the SMILES notation for N-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-dimethylsilyl]-4-methoxyaniline?
The canonical SMILES for N-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-dimethylsilyl]-4-methoxyaniline is COc1ccc(N[Si](C)(C)C2C(C)C(C)C3c4ccccc4SC32)cc1.
What is the InChIKey of N-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-dimethylsilyl]-4-methoxyaniline?
The InChIKey is ROKBTVYWZICZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NOSSi/c1-14-15(2)22(21-20(14)18-8-6-7-9-19(18)25-21)26(4,5)23-16-10-12-17(24-3)13-11-16/h6-15,20-23H,1-5H3.
What are the key properties of N-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-dimethylsilyl]-4-methoxyaniline?
N-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-dimethylsilyl]-4-methoxyaniline has a molecular weight of 383.63 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-dimethylsilyl]-4-methoxyaniline is sourced from PubChem (CID 140819871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).