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

C12H25NS — CID 173497896

IUPAC2-[(E)-5,6,6-trimethylhept-3-en-3-yl]sulfanylethanamine
SMILESCC/C(=C\C(C)C(C)(C)C)SCCN
InChIInChI=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+
InChIKeyVTWUGWZSJUXORE-PKNBQFBNSA-N
MW215.41 g/mol
LogP3.65
Rot. Bonds5

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 Name2-[(E)-5,6,6-trimethylhept-3-en-3-yl]sulfanylethanamine
PubChem CID173497896
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name2-[(E)-5,6,6-trimethylhept-3-en-3-yl]sulfanylethanamine
SMILESCC/C(=C\C(C)C(C)(C)C)SCCN
InChIInChI=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+
InChIKeyVTWUGWZSJUXORE-PKNBQFBNSA-N
XLogP3.65
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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).