(3Z)-2-(4-methylcyclopenta-1,3-dien-1-yl)-4-[(4Z)-7-methylocta-1,4,6-trien-2-yl]-3-(4-methylpent-4-en-2-ylidene)thiomorpholine

C25H35NS — CID 126691456

About (3Z)-2-(4-methylcyclopenta-1,3-dien-1-yl)-4-[(4Z)-7-methylocta-1,4,6-trien-2-yl]-3-(4-methylpent-4-en-2-ylidene)thiomorpholine

(3Z)-2-(4-methylcyclopenta-1,3-dien-1-yl)-4-[(4Z)-7-methylocta-1,4,6-trien-2-yl]-3-(4-methylpent-4-en-2-ylidene)thiomorpholine (PubChem CID 126691456) has the molecular formula C25H35NS and a molecular weight of 381.63 g/mol. Its IUPAC name is (3Z)-2-(4-methylcyclopenta-1,3-dien-1-yl)-4-[(4Z)-7-methylocta-1,4,6-trien-2-yl]-3-(4-methylpent-4-en-2-ylidene)thiomorpholine.

Molecular Properties

• Compound Name: (3Z)-2-(4-methylcyclopenta-1,3-dien-1-yl)-4-[(4Z)-7-methylocta-1,4,6-trien-2-yl]-3-(4-methylpent-4-en-2-ylidene)thiomorpholine
• PubChem CID: 126691456
• Molecular Formula: C25H35NS
• Molecular Weight: 381.63 g/mol
• Exact Mass: 381.25
• IUPAC Name: (3Z)-2-(4-methylcyclopenta-1,3-dien-1-yl)-4-[(4Z)-7-methylocta-1,4,6-trien-2-yl]-3-(4-methylpent-4-en-2-ylidene)thiomorpholine
• SMILES: C=C(C)C/C(C)=C1/C(C2=CC=C(C)C2)SCCN1C(=C)C/C=C\C=C(C)C
• InChI: InChI=1S/C25H35NS/c1-18(2)10-8-9-11-22(7)26-14-15-27-25(23-13-12-20(5)17-23)24(26)21(6)16-19(3)4/h8-10,12-13,25H,3,7,11,14-17H2,1-2,4-6H3/b9-8-,24-21-
• InChIKey: UGKAMEJHGSMWJK-UYRRYQKMSA-N
• XLogP: 7.35
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.63
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-2-(4-methylcyclopenta-1,3-dien-1-yl)-4-[(4Z)-7-methylocta-1,4,6-trien-2-yl]-3-(4-methylpent-4-en-2-ylidene)thiomorpholine?

The IUPAC name of (3Z)-2-(4-methylcyclopenta-1,3-dien-1-yl)-4-[(4Z)-7-methylocta-1,4,6-trien-2-yl]-3-(4-methylpent-4-en-2-ylidene)thiomorpholine (CID 126691456) is (3Z)-2-(4-methylcyclopenta-1,3-dien-1-yl)-4-[(4Z)-7-methylocta-1,4,6-trien-2-yl]-3-(4-methylpent-4-en-2-ylidene)thiomorpholine.

What is the SMILES notation for (3Z)-2-(4-methylcyclopenta-1,3-dien-1-yl)-4-[(4Z)-7-methylocta-1,4,6-trien-2-yl]-3-(4-methylpent-4-en-2-ylidene)thiomorpholine?

The canonical SMILES for (3Z)-2-(4-methylcyclopenta-1,3-dien-1-yl)-4-[(4Z)-7-methylocta-1,4,6-trien-2-yl]-3-(4-methylpent-4-en-2-ylidene)thiomorpholine is C=C(C)C/C(C)=C1/C(C2=CC=C(C)C2)SCCN1C(=C)C/C=C\C=C(C)C.

What is the InChIKey of (3Z)-2-(4-methylcyclopenta-1,3-dien-1-yl)-4-[(4Z)-7-methylocta-1,4,6-trien-2-yl]-3-(4-methylpent-4-en-2-ylidene)thiomorpholine?

The InChIKey is UGKAMEJHGSMWJK-UYRRYQKMSA-N. The full InChI is InChI=1S/C25H35NS/c1-18(2)10-8-9-11-22(7)26-14-15-27-25(23-13-12-20(5)17-23)24(26)21(6)16-19(3)4/h8-10,12-13,25H,3,7,11,14-17H2,1-2,4-6H3/b9-8-,24-21-.

What are the key properties of (3Z)-2-(4-methylcyclopenta-1,3-dien-1-yl)-4-[(4Z)-7-methylocta-1,4,6-trien-2-yl]-3-(4-methylpent-4-en-2-ylidene)thiomorpholine?

(3Z)-2-(4-methylcyclopenta-1,3-dien-1-yl)-4-[(4Z)-7-methylocta-1,4,6-trien-2-yl]-3-(4-methylpent-4-en-2-ylidene)thiomorpholine has a molecular weight of 381.63 g/mol, XLogP of 7.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-2-(4-methylcyclopenta-1,3-dien-1-yl)-4-[(4Z)-7-methylocta-1,4,6-trien-2-yl]-3-(4-methylpent-4-en-2-ylidene)thiomorpholine is sourced from PubChem (CID 126691456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).