N-[2-(oxan-4-ylsulfanyl)ethyl]hexan-1-amine

C13H27NOS — CID 62989641

IUPACN-[2-(oxan-4-ylsulfanyl)ethyl]hexan-1-amine
SMILESCCCCCCNCCSC1CCOCC1
InChIInChI=1S/C13H27NOS/c1-2-3-4-5-8-14-9-12-16-13-6-10-15-11-7-13/h13-14H,2-12H2,1H3
InChIKeyCQMNZCBMVZAQSB-UHFFFAOYSA-N
MW245.43 g/mol
LogP3.07
Rot. Bonds9

About N-[2-(oxan-4-ylsulfanyl)ethyl]hexan-1-amine

N-[2-(oxan-4-ylsulfanyl)ethyl]hexan-1-amine (PubChem CID 62989641) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is N-[2-(oxan-4-ylsulfanyl)ethyl]hexan-1-amine.

Molecular Properties

Compound NameN-[2-(oxan-4-ylsulfanyl)ethyl]hexan-1-amine
PubChem CID62989641
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC NameN-[2-(oxan-4-ylsulfanyl)ethyl]hexan-1-amine
SMILESCCCCCCNCCSC1CCOCC1
InChIInChI=1S/C13H27NOS/c1-2-3-4-5-8-14-9-12-16-13-6-10-15-11-7-13/h13-14H,2-12H2,1H3
InChIKeyCQMNZCBMVZAQSB-UHFFFAOYSA-N
XLogP3.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(oxan-4-ylsulfanyl)ethyl]hexan-1-amine?
The IUPAC name of N-[2-(oxan-4-ylsulfanyl)ethyl]hexan-1-amine (CID 62989641) is N-[2-(oxan-4-ylsulfanyl)ethyl]hexan-1-amine.
What is the SMILES notation for N-[2-(oxan-4-ylsulfanyl)ethyl]hexan-1-amine?
The canonical SMILES for N-[2-(oxan-4-ylsulfanyl)ethyl]hexan-1-amine is CCCCCCNCCSC1CCOCC1.
What is the InChIKey of N-[2-(oxan-4-ylsulfanyl)ethyl]hexan-1-amine?
The InChIKey is CQMNZCBMVZAQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-2-3-4-5-8-14-9-12-16-13-6-10-15-11-7-13/h13-14H,2-12H2,1H3.
What are the key properties of N-[2-(oxan-4-ylsulfanyl)ethyl]hexan-1-amine?
N-[2-(oxan-4-ylsulfanyl)ethyl]hexan-1-amine has a molecular weight of 245.43 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(oxan-4-ylsulfanyl)ethyl]hexan-1-amine is sourced from PubChem (CID 62989641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).