2,2,5-trimethyl-5-[(3E)-2-methylhexa-3,5-dien-3-yl]sulfanylcyclopent-3-en-1-amine

C15H25NS — CID 167200094

IUPAC2,2,5-trimethyl-5-[(3E)-2-methylhexa-3,5-dien-3-yl]sulfanylcyclopent-3-en-1-amine
SMILESC=C/C=C(/SC1(C)C=CC(C)(C)C1N)C(C)C
InChIInChI=1S/C15H25NS/c1-7-8-12(11(2)3)17-15(6)10-9-14(4,5)13(15)16/h7-11,13H,1,16H2,2-6H3/b12-8+
InChIKeyNLFFGYKOLILREQ-XYOKQWHBSA-N
MW251.44 g/mol
LogP4.13
Rot. Bonds4

About 2,2,5-trimethyl-5-[(3E)-2-methylhexa-3,5-dien-3-yl]sulfanylcyclopent-3-en-1-amine

2,2,5-trimethyl-5-[(3E)-2-methylhexa-3,5-dien-3-yl]sulfanylcyclopent-3-en-1-amine (PubChem CID 167200094) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is 2,2,5-trimethyl-5-[(3E)-2-methylhexa-3,5-dien-3-yl]sulfanylcyclopent-3-en-1-amine.

Molecular Properties

Compound Name2,2,5-trimethyl-5-[(3E)-2-methylhexa-3,5-dien-3-yl]sulfanylcyclopent-3-en-1-amine
PubChem CID167200094
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC Name2,2,5-trimethyl-5-[(3E)-2-methylhexa-3,5-dien-3-yl]sulfanylcyclopent-3-en-1-amine
SMILESC=C/C=C(/SC1(C)C=CC(C)(C)C1N)C(C)C
InChIInChI=1S/C15H25NS/c1-7-8-12(11(2)3)17-15(6)10-9-14(4,5)13(15)16/h7-11,13H,1,16H2,2-6H3/b12-8+
InChIKeyNLFFGYKOLILREQ-XYOKQWHBSA-N
XLogP4.13
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethyl-5-[(3E)-2-methylhexa-3,5-dien-3-yl]sulfanylcyclopent-3-en-1-amine?
The IUPAC name of 2,2,5-trimethyl-5-[(3E)-2-methylhexa-3,5-dien-3-yl]sulfanylcyclopent-3-en-1-amine (CID 167200094) is 2,2,5-trimethyl-5-[(3E)-2-methylhexa-3,5-dien-3-yl]sulfanylcyclopent-3-en-1-amine.
What is the SMILES notation for 2,2,5-trimethyl-5-[(3E)-2-methylhexa-3,5-dien-3-yl]sulfanylcyclopent-3-en-1-amine?
The canonical SMILES for 2,2,5-trimethyl-5-[(3E)-2-methylhexa-3,5-dien-3-yl]sulfanylcyclopent-3-en-1-amine is C=C/C=C(/SC1(C)C=CC(C)(C)C1N)C(C)C.
What is the InChIKey of 2,2,5-trimethyl-5-[(3E)-2-methylhexa-3,5-dien-3-yl]sulfanylcyclopent-3-en-1-amine?
The InChIKey is NLFFGYKOLILREQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H25NS/c1-7-8-12(11(2)3)17-15(6)10-9-14(4,5)13(15)16/h7-11,13H,1,16H2,2-6H3/b12-8+.
What are the key properties of 2,2,5-trimethyl-5-[(3E)-2-methylhexa-3,5-dien-3-yl]sulfanylcyclopent-3-en-1-amine?
2,2,5-trimethyl-5-[(3E)-2-methylhexa-3,5-dien-3-yl]sulfanylcyclopent-3-en-1-amine has a molecular weight of 251.44 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethyl-5-[(3E)-2-methylhexa-3,5-dien-3-yl]sulfanylcyclopent-3-en-1-amine is sourced from PubChem (CID 167200094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).