1-ethylsulfanyl-N-propylhept-6-en-2-amine

C12H25NS — CID 65127603

IUPAC1-ethylsulfanyl-N-propylhept-6-en-2-amine
SMILESC=CCCCC(CSCC)NCCC
InChIInChI=1S/C12H25NS/c1-4-7-8-9-12(11-14-6-3)13-10-5-2/h4,12-13H,1,5-11H2,2-3H3
InChIKeyHLQFRRAAGYVWME-UHFFFAOYSA-N
MW215.41 g/mol
LogP3.46
Rot. Bonds10

About 1-ethylsulfanyl-N-propylhept-6-en-2-amine

1-ethylsulfanyl-N-propylhept-6-en-2-amine (PubChem CID 65127603) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is 1-ethylsulfanyl-N-propylhept-6-en-2-amine.

Molecular Properties

Compound Name1-ethylsulfanyl-N-propylhept-6-en-2-amine
PubChem CID65127603
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name1-ethylsulfanyl-N-propylhept-6-en-2-amine
SMILESC=CCCCC(CSCC)NCCC
InChIInChI=1S/C12H25NS/c1-4-7-8-9-12(11-14-6-3)13-10-5-2/h4,12-13H,1,5-11H2,2-3H3
InChIKeyHLQFRRAAGYVWME-UHFFFAOYSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-ethylsulfanyl-N-propylhept-6-en-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-N-propylhept-6-en-2-amine?
The IUPAC name of 1-ethylsulfanyl-N-propylhept-6-en-2-amine (CID 65127603) is 1-ethylsulfanyl-N-propylhept-6-en-2-amine.
What is the SMILES notation for 1-ethylsulfanyl-N-propylhept-6-en-2-amine?
The canonical SMILES for 1-ethylsulfanyl-N-propylhept-6-en-2-amine is C=CCCCC(CSCC)NCCC.
What is the InChIKey of 1-ethylsulfanyl-N-propylhept-6-en-2-amine?
The InChIKey is HLQFRRAAGYVWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS/c1-4-7-8-9-12(11-14-6-3)13-10-5-2/h4,12-13H,1,5-11H2,2-3H3.
What are the key properties of 1-ethylsulfanyl-N-propylhept-6-en-2-amine?
1-ethylsulfanyl-N-propylhept-6-en-2-amine has a molecular weight of 215.41 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-N-propylhept-6-en-2-amine is sourced from PubChem (CID 65127603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).