N-ethyl-1-(2-methylphenyl)sulfanylhex-5-yn-2-amine

C15H21NS — CID 66096759

IUPACN-ethyl-1-(2-methylphenyl)sulfanylhex-5-yn-2-amine
SMILESC#CCCC(CSc1ccccc1C)NCC
InChIInChI=1S/C15H21NS/c1-4-6-10-14(16-5-2)12-17-15-11-8-7-9-13(15)3/h1,7-9,11,14,16H,5-6,10,12H2,2-3H3
InChIKeyKGPCBXNWWMIFLW-UHFFFAOYSA-N
MW247.41 g/mol
LogP3.48
Rot. Bonds7

About N-ethyl-1-(2-methylphenyl)sulfanylhex-5-yn-2-amine

N-ethyl-1-(2-methylphenyl)sulfanylhex-5-yn-2-amine (PubChem CID 66096759) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is N-ethyl-1-(2-methylphenyl)sulfanylhex-5-yn-2-amine.

Molecular Properties

Compound NameN-ethyl-1-(2-methylphenyl)sulfanylhex-5-yn-2-amine
PubChem CID66096759
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC NameN-ethyl-1-(2-methylphenyl)sulfanylhex-5-yn-2-amine
SMILESC#CCCC(CSc1ccccc1C)NCC
InChIInChI=1S/C15H21NS/c1-4-6-10-14(16-5-2)12-17-15-11-8-7-9-13(15)3/h1,7-9,11,14,16H,5-6,10,12H2,2-3H3
InChIKeyKGPCBXNWWMIFLW-UHFFFAOYSA-N
XLogP3.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(2-methylphenyl)sulfanylhex-5-yn-2-amine?
The IUPAC name of N-ethyl-1-(2-methylphenyl)sulfanylhex-5-yn-2-amine (CID 66096759) is N-ethyl-1-(2-methylphenyl)sulfanylhex-5-yn-2-amine.
What is the SMILES notation for N-ethyl-1-(2-methylphenyl)sulfanylhex-5-yn-2-amine?
The canonical SMILES for N-ethyl-1-(2-methylphenyl)sulfanylhex-5-yn-2-amine is C#CCCC(CSc1ccccc1C)NCC.
What is the InChIKey of N-ethyl-1-(2-methylphenyl)sulfanylhex-5-yn-2-amine?
The InChIKey is KGPCBXNWWMIFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS/c1-4-6-10-14(16-5-2)12-17-15-11-8-7-9-13(15)3/h1,7-9,11,14,16H,5-6,10,12H2,2-3H3.
What are the key properties of N-ethyl-1-(2-methylphenyl)sulfanylhex-5-yn-2-amine?
N-ethyl-1-(2-methylphenyl)sulfanylhex-5-yn-2-amine has a molecular weight of 247.41 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(2-methylphenyl)sulfanylhex-5-yn-2-amine is sourced from PubChem (CID 66096759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).