N-ethyl-N-pentylsulfanylethanamine

C9H21NS — CID 12568362

IUPACN-ethyl-N-pentylsulfanylethanamine
SMILESCCCCCSN(CC)CC
InChIInChI=1S/C9H21NS/c1-4-7-8-9-11-10(5-2)6-3/h4-9H2,1-3H3
InChIKeyIIOWDMZVNJDEPY-UHFFFAOYSA-N
MW175.34 g/mol
LogP3.17
Rot. Bonds7

About N-ethyl-N-pentylsulfanylethanamine

N-ethyl-N-pentylsulfanylethanamine (PubChem CID 12568362) has the molecular formula C9H21NS and a molecular weight of 175.34 g/mol. Its IUPAC name is N-ethyl-N-pentylsulfanylethanamine.

Molecular Properties

Compound NameN-ethyl-N-pentylsulfanylethanamine
PubChem CID12568362
Molecular FormulaC9H21NS
Molecular Weight175.34 g/mol
Exact Mass175.14
IUPAC NameN-ethyl-N-pentylsulfanylethanamine
SMILESCCCCCSN(CC)CC
InChIInChI=1S/C9H21NS/c1-4-7-8-9-11-10(5-2)6-3/h4-9H2,1-3H3
InChIKeyIIOWDMZVNJDEPY-UHFFFAOYSA-N
XLogP3.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.34
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-pentylsulfanylethanamine?
The IUPAC name of N-ethyl-N-pentylsulfanylethanamine (CID 12568362) is N-ethyl-N-pentylsulfanylethanamine.
What is the SMILES notation for N-ethyl-N-pentylsulfanylethanamine?
The canonical SMILES for N-ethyl-N-pentylsulfanylethanamine is CCCCCSN(CC)CC.
What is the InChIKey of N-ethyl-N-pentylsulfanylethanamine?
The InChIKey is IIOWDMZVNJDEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NS/c1-4-7-8-9-11-10(5-2)6-3/h4-9H2,1-3H3.
What are the key properties of N-ethyl-N-pentylsulfanylethanamine?
N-ethyl-N-pentylsulfanylethanamine has a molecular weight of 175.34 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-pentylsulfanylethanamine is sourced from PubChem (CID 12568362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).