N-(oxiran-2-ylmethyl)-8-sulfanyloctanamide

C11H21NO2S — CID 166028734

IUPACN-(oxiran-2-ylmethyl)-8-sulfanyloctanamide
SMILESO=C(CCCCCCCS)NCC1CO1
InChIInChI=1S/C11H21NO2S/c13-11(12-8-10-9-14-10)6-4-2-1-3-5-7-15/h10,15H,1-9H2,(H,12,13)
InChIKeyGYXORUVJDPOFQP-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.77
Rot. Bonds9

About N-(oxiran-2-ylmethyl)-8-sulfanyloctanamide

N-(oxiran-2-ylmethyl)-8-sulfanyloctanamide (PubChem CID 166028734) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is N-(oxiran-2-ylmethyl)-8-sulfanyloctanamide.

Molecular Properties

Compound NameN-(oxiran-2-ylmethyl)-8-sulfanyloctanamide
PubChem CID166028734
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC NameN-(oxiran-2-ylmethyl)-8-sulfanyloctanamide
SMILESO=C(CCCCCCCS)NCC1CO1
InChIInChI=1S/C11H21NO2S/c13-11(12-8-10-9-14-10)6-4-2-1-3-5-7-15/h10,15H,1-9H2,(H,12,13)
InChIKeyGYXORUVJDPOFQP-UHFFFAOYSA-N
XLogP1.77
TPSA41.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(oxiran-2-ylmethyl)-8-sulfanyloctanamide?
The IUPAC name of N-(oxiran-2-ylmethyl)-8-sulfanyloctanamide (CID 166028734) is N-(oxiran-2-ylmethyl)-8-sulfanyloctanamide.
What is the SMILES notation for N-(oxiran-2-ylmethyl)-8-sulfanyloctanamide?
The canonical SMILES for N-(oxiran-2-ylmethyl)-8-sulfanyloctanamide is O=C(CCCCCCCS)NCC1CO1.
What is the InChIKey of N-(oxiran-2-ylmethyl)-8-sulfanyloctanamide?
The InChIKey is GYXORUVJDPOFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c13-11(12-8-10-9-14-10)6-4-2-1-3-5-7-15/h10,15H,1-9H2,(H,12,13).
What are the key properties of N-(oxiran-2-ylmethyl)-8-sulfanyloctanamide?
N-(oxiran-2-ylmethyl)-8-sulfanyloctanamide has a molecular weight of 231.36 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxiran-2-ylmethyl)-8-sulfanyloctanamide is sourced from PubChem (CID 166028734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).