2-[(4-ethyl-4-methylcyclopent-2-en-1-yl)methylsulfanyl]-N-propan-2-ylpropan-2-amine

C15H29NS — CID 146385209

IUPAC2-[(4-ethyl-4-methylcyclopent-2-en-1-yl)methylsulfanyl]-N-propan-2-ylpropan-2-amine
SMILESCCC1(C)C=CC(CSC(C)(C)NC(C)C)C1
InChIInChI=1S/C15H29NS/c1-7-15(6)9-8-13(10-15)11-17-14(4,5)16-12(2)3/h8-9,12-13,16H,7,10-11H2,1-6H3
InChIKeyOIFQJUIKNCMJOJ-UHFFFAOYSA-N
MW255.47 g/mol
LogP4.45
Rot. Bonds6

About 2-[(4-ethyl-4-methylcyclopent-2-en-1-yl)methylsulfanyl]-N-propan-2-ylpropan-2-amine

2-[(4-ethyl-4-methylcyclopent-2-en-1-yl)methylsulfanyl]-N-propan-2-ylpropan-2-amine (PubChem CID 146385209) has the molecular formula C15H29NS and a molecular weight of 255.47 g/mol. Its IUPAC name is 2-[(4-ethyl-4-methylcyclopent-2-en-1-yl)methylsulfanyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name2-[(4-ethyl-4-methylcyclopent-2-en-1-yl)methylsulfanyl]-N-propan-2-ylpropan-2-amine
PubChem CID146385209
Molecular FormulaC15H29NS
Molecular Weight255.47 g/mol
Exact Mass255.20
IUPAC Name2-[(4-ethyl-4-methylcyclopent-2-en-1-yl)methylsulfanyl]-N-propan-2-ylpropan-2-amine
SMILESCCC1(C)C=CC(CSC(C)(C)NC(C)C)C1
InChIInChI=1S/C15H29NS/c1-7-15(6)9-8-13(10-15)11-17-14(4,5)16-12(2)3/h8-9,12-13,16H,7,10-11H2,1-6H3
InChIKeyOIFQJUIKNCMJOJ-UHFFFAOYSA-N
XLogP4.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-4-methylcyclopent-2-en-1-yl)methylsulfanyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of 2-[(4-ethyl-4-methylcyclopent-2-en-1-yl)methylsulfanyl]-N-propan-2-ylpropan-2-amine (CID 146385209) is 2-[(4-ethyl-4-methylcyclopent-2-en-1-yl)methylsulfanyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for 2-[(4-ethyl-4-methylcyclopent-2-en-1-yl)methylsulfanyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for 2-[(4-ethyl-4-methylcyclopent-2-en-1-yl)methylsulfanyl]-N-propan-2-ylpropan-2-amine is CCC1(C)C=CC(CSC(C)(C)NC(C)C)C1.
What is the InChIKey of 2-[(4-ethyl-4-methylcyclopent-2-en-1-yl)methylsulfanyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is OIFQJUIKNCMJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NS/c1-7-15(6)9-8-13(10-15)11-17-14(4,5)16-12(2)3/h8-9,12-13,16H,7,10-11H2,1-6H3.
What are the key properties of 2-[(4-ethyl-4-methylcyclopent-2-en-1-yl)methylsulfanyl]-N-propan-2-ylpropan-2-amine?
2-[(4-ethyl-4-methylcyclopent-2-en-1-yl)methylsulfanyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 255.47 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-4-methylcyclopent-2-en-1-yl)methylsulfanyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 146385209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).