2-[(E)-5,6,6-trimethylhept-3-en-3-yl]sulfanylethanamine

C₁₂H₂₅NS — CID 173497896

About 2-[(E)-5,6,6-trimethylhept-3-en-3-yl]sulfanylethanamine

2-[(E)-5,6,6-trimethylhept-3-en-3-yl]sulfanylethanamine (PubChem CID 173497896) has the molecular formula C₁₂H₂₅NS and a molecular weight of 215.41 g/mol. Its IUPAC name is 2-[(E)-5,6,6-trimethylhept-3-en-3-yl]sulfanylethanamine.

Molecular Properties

• Compound Name: 2-[(E)-5,6,6-trimethylhept-3-en-3-yl]sulfanylethanamine
• PubChem CID: 173497896
• Molecular Formula: C₁₂H₂₅NS
• Molecular Weight: 215.41 g/mol
• Exact Mass: 215.17
• IUPAC Name: 2-[(E)-5,6,6-trimethylhept-3-en-3-yl]sulfanylethanamine
• SMILES: CC/C(=C\C(C)C(C)(C)C)SCCN
• InChI: InChI=1S/C12H25NS/c1-6-11(14-8-7-13)9-10(2)12(3,4)5/h9-10H,6-8,13H2,1-5H3/b11-9+
• InChIKey: VTWUGWZSJUXORE-PKNBQFBNSA-N
• XLogP: 3.65
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	215.41
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-5,6,6-trimethylhept-3-en-3-yl]sulfanylethanamine?

The IUPAC name of 2-[(E)-5,6,6-trimethylhept-3-en-3-yl]sulfanylethanamine (CID 173497896) is 2-[(E)-5,6,6-trimethylhept-3-en-3-yl]sulfanylethanamine.

What is the SMILES notation for 2-[(E)-5,6,6-trimethylhept-3-en-3-yl]sulfanylethanamine?

The canonical SMILES for 2-[(E)-5,6,6-trimethylhept-3-en-3-yl]sulfanylethanamine is CC/C(=C\C(C)C(C)(C)C)SCCN.

What is the InChIKey of 2-[(E)-5,6,6-trimethylhept-3-en-3-yl]sulfanylethanamine?

The InChIKey is VTWUGWZSJUXORE-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H25NS/c1-6-11(14-8-7-13)9-10(2)12(3,4)5/h9-10H,6-8,13H2,1-5H3/b11-9+.

What are the key properties of 2-[(E)-5,6,6-trimethylhept-3-en-3-yl]sulfanylethanamine?

2-[(E)-5,6,6-trimethylhept-3-en-3-yl]sulfanylethanamine has a molecular weight of 215.41 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-5,6,6-trimethylhept-3-en-3-yl]sulfanylethanamine is sourced from PubChem (CID 173497896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 173497896 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.