2-[(Z)-2,7-dimethyloct-4-enyl]sulfanylethanamine

C12H25NS — CID 89197336

IUPAC2-[(Z)-2,7-dimethyloct-4-enyl]sulfanylethanamine
SMILESCC(C)C/C=C\CC(C)CSCCN
InChIInChI=1S/C12H25NS/c1-11(2)6-4-5-7-12(3)10-14-9-8-13/h4-5,11-12H,6-10,13H2,1-3H3/b5-4-
InChIKeyKLGCTYAZLZCKIA-PLNGDYQASA-N
MW215.41 g/mol
LogP3.31
Rot. Bonds8

About 2-[(Z)-2,7-dimethyloct-4-enyl]sulfanylethanamine

2-[(Z)-2,7-dimethyloct-4-enyl]sulfanylethanamine (PubChem CID 89197336) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is 2-[(Z)-2,7-dimethyloct-4-enyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[(Z)-2,7-dimethyloct-4-enyl]sulfanylethanamine
PubChem CID89197336
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name2-[(Z)-2,7-dimethyloct-4-enyl]sulfanylethanamine
SMILESCC(C)C/C=C\CC(C)CSCCN
InChIInChI=1S/C12H25NS/c1-11(2)6-4-5-7-12(3)10-14-9-8-13/h4-5,11-12H,6-10,13H2,1-3H3/b5-4-
InChIKeyKLGCTYAZLZCKIA-PLNGDYQASA-N
XLogP3.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.31
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 2-[(Z)-2,7-dimethyloct-4-enyl]sulfanylethanamine 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 2-[(Z)-2,7-dimethyloct-4-enyl]sulfanylethanamine?
The IUPAC name of 2-[(Z)-2,7-dimethyloct-4-enyl]sulfanylethanamine (CID 89197336) is 2-[(Z)-2,7-dimethyloct-4-enyl]sulfanylethanamine.
What is the SMILES notation for 2-[(Z)-2,7-dimethyloct-4-enyl]sulfanylethanamine?
The canonical SMILES for 2-[(Z)-2,7-dimethyloct-4-enyl]sulfanylethanamine is CC(C)C/C=C\CC(C)CSCCN.
What is the InChIKey of 2-[(Z)-2,7-dimethyloct-4-enyl]sulfanylethanamine?
The InChIKey is KLGCTYAZLZCKIA-PLNGDYQASA-N. The full InChI is InChI=1S/C12H25NS/c1-11(2)6-4-5-7-12(3)10-14-9-8-13/h4-5,11-12H,6-10,13H2,1-3H3/b5-4-.
What are the key properties of 2-[(Z)-2,7-dimethyloct-4-enyl]sulfanylethanamine?
2-[(Z)-2,7-dimethyloct-4-enyl]sulfanylethanamine has a molecular weight of 215.41 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2,7-dimethyloct-4-enyl]sulfanylethanamine is sourced from PubChem (CID 89197336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).