N-[(4-chloro-2-methylphenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]-2-methylpropan-2-amine

C25H34ClNSSi — CID 171403745

About N-[(4-chloro-2-methylphenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]-2-methylpropan-2-amine

N-[(4-chloro-2-methylphenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]-2-methylpropan-2-amine (PubChem CID 171403745) has the molecular formula C25H34ClNSSi and a molecular weight of 444.16 g/mol. Its IUPAC name is N-[(4-chloro-2-methylphenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]-2-methylpropan-2-amine.

Molecular Properties

• Compound Name: N-[(4-chloro-2-methylphenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]-2-methylpropan-2-amine
• PubChem CID: 171403745
• Molecular Formula: C25H34ClNSSi
• Molecular Weight: 444.16 g/mol
• Exact Mass: 443.19
• IUPAC Name: N-[(4-chloro-2-methylphenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]-2-methylpropan-2-amine
• SMILES: Cc1cc(Cl)ccc1[Si](C)(NC(C)(C)C)C1C(C)C(C)C2c3ccccc3SC21
• InChI: InChI=1S/C25H34ClNSSi/c1-15-14-18(26)12-13-21(15)29(7,27-25(4,5)6)24-17(3)16(2)22-19-10-8-9-11-20(19)28-23(22)24/h8-14,16-17,22-24,27H,1-7H3
• InChIKey: PWOITGPGUCBWDD-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.16
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-methylphenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]-2-methylpropan-2-amine?

The IUPAC name of N-[(4-chloro-2-methylphenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]-2-methylpropan-2-amine (CID 171403745) is N-[(4-chloro-2-methylphenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]-2-methylpropan-2-amine.

What is the SMILES notation for N-[(4-chloro-2-methylphenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]-2-methylpropan-2-amine?

The canonical SMILES for N-[(4-chloro-2-methylphenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]-2-methylpropan-2-amine is Cc1cc(Cl)ccc1[Si](C)(NC(C)(C)C)C1C(C)C(C)C2c3ccccc3SC21.

What is the InChIKey of N-[(4-chloro-2-methylphenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]-2-methylpropan-2-amine?

The InChIKey is PWOITGPGUCBWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClNSSi/c1-15-14-18(26)12-13-21(15)29(7,27-25(4,5)6)24-17(3)16(2)22-19-10-8-9-11-20(19)28-23(22)24/h8-14,16-17,22-24,27H,1-7H3.

What are the key properties of N-[(4-chloro-2-methylphenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]-2-methylpropan-2-amine?

N-[(4-chloro-2-methylphenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]-2-methylpropan-2-amine has a molecular weight of 444.16 g/mol, XLogP of 6.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chloro-2-methylphenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]-2-methylpropan-2-amine is sourced from PubChem (CID 171403745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).