2-[2-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfanyl-2-azaspiro[3.3]heptane

C28H41NS — CID 155576202

About 2-[2-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfanyl-2-azaspiro[3.3]heptane

2-[2-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfanyl-2-azaspiro[3.3]heptane (PubChem CID 155576202) has the molecular formula C28H41NS and a molecular weight of 423.71 g/mol. Its IUPAC name is 2-[2-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfanyl-2-azaspiro[3.3]heptane.

Molecular Properties

• Compound Name: 2-[2-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfanyl-2-azaspiro[3.3]heptane
• PubChem CID: 155576202
• Molecular Formula: C28H41NS
• Molecular Weight: 423.71 g/mol
• Exact Mass: 423.30
• IUPAC Name: 2-[2-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfanyl-2-azaspiro[3.3]heptane
• SMILES: C=C(C)C1CCC(C)=CC1c1ccc(CCCCC)c(SN2CC3(CCC3)C2)c1C
• InChI: InChI=1S/C28H41NS/c1-6-7-8-10-23-12-14-25(26-17-21(4)11-13-24(26)20(2)3)22(5)27(23)30-29-18-28(19-29)15-9-16-28/h12,14,17,24,26H,2,6-11,13,15-16,18-19H2,1,3-5H3
• InChIKey: VMFBHOGQIBJQAQ-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.71
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfanyl-2-azaspiro[3.3]heptane?

The IUPAC name of 2-[2-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfanyl-2-azaspiro[3.3]heptane (CID 155576202) is 2-[2-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfanyl-2-azaspiro[3.3]heptane.

What is the SMILES notation for 2-[2-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfanyl-2-azaspiro[3.3]heptane?

The canonical SMILES for 2-[2-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfanyl-2-azaspiro[3.3]heptane is C=C(C)C1CCC(C)=CC1c1ccc(CCCCC)c(SN2CC3(CCC3)C2)c1C.

What is the InChIKey of 2-[2-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfanyl-2-azaspiro[3.3]heptane?

The InChIKey is VMFBHOGQIBJQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NS/c1-6-7-8-10-23-12-14-25(26-17-21(4)11-13-24(26)20(2)3)22(5)27(23)30-29-18-28(19-29)15-9-16-28/h12,14,17,24,26H,2,6-11,13,15-16,18-19H2,1,3-5H3.

What are the key properties of 2-[2-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfanyl-2-azaspiro[3.3]heptane?

2-[2-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfanyl-2-azaspiro[3.3]heptane has a molecular weight of 423.71 g/mol, XLogP of 8.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfanyl-2-azaspiro[3.3]heptane is sourced from PubChem (CID 155576202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).