N-[2-(2-methoxyethoxy)ethyl]-6,8-bis(sulfanyl)octanamide

C13H27NO3S2 — CID 102100758

IUPACN-[2-(2-methoxyethoxy)ethyl]-6,8-bis(sulfanyl)octanamide
SMILESCOCCOCCNC(=O)CCCCC(S)CCS
InChIInChI=1S/C13H27NO3S2/c1-16-9-10-17-8-7-14-13(15)5-3-2-4-12(19)6-11-18/h12,18-19H,2-11H2,1H3,(H,14,15)
InChIKeyIWAUYTLNHBXQTH-UHFFFAOYSA-N
MW309.50 g/mol
LogP1.94
Rot. Bonds13

About N-[2-(2-methoxyethoxy)ethyl]-6,8-bis(sulfanyl)octanamide

N-[2-(2-methoxyethoxy)ethyl]-6,8-bis(sulfanyl)octanamide (PubChem CID 102100758) has the molecular formula C13H27NO3S2 and a molecular weight of 309.50 g/mol. Its IUPAC name is N-[2-(2-methoxyethoxy)ethyl]-6,8-bis(sulfanyl)octanamide.

Molecular Properties

Compound NameN-[2-(2-methoxyethoxy)ethyl]-6,8-bis(sulfanyl)octanamide
PubChem CID102100758
Molecular FormulaC13H27NO3S2
Molecular Weight309.50 g/mol
Exact Mass309.14
IUPAC NameN-[2-(2-methoxyethoxy)ethyl]-6,8-bis(sulfanyl)octanamide
SMILESCOCCOCCNC(=O)CCCCC(S)CCS
InChIInChI=1S/C13H27NO3S2/c1-16-9-10-17-8-7-14-13(15)5-3-2-4-12(19)6-11-18/h12,18-19H,2-11H2,1H3,(H,14,15)
InChIKeyIWAUYTLNHBXQTH-UHFFFAOYSA-N
XLogP1.94
TPSA47.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-8-sulfanyloctanamide
CID 71381103
N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanamide
CID 90746811
N-[2-(2-methoxyethoxy)ethyl]-3-sulfanylpropanamide
CID 107027119
N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pentanamide
CID 134259653
sodium 3-[6,8-bis(sulfanyl)octanoylamino]propanoate
CID 141084424
N-[4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]butyl]-11-sulfanylundecanamide
CID 101252962
3-methoxy-N-[2-[2-[2-(3-methoxypropanoylamino)ethoxy]ethoxy]ethyl]propanamide
CID 166969109
N,N'-bis(2-methoxyethyl)hexanediamide
CID 2933923
N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-5-oxopentanamide
CID 162740366
N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-5-methylsulfonylpentanamide
CID 177226030
3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-(3-sulfanylpropanoylamino)ethyl]propanamide
CID 101361634
5-hydroxy-4-(hydroxymethyl)-N-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 58205613

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethoxy)ethyl]-6,8-bis(sulfanyl)octanamide?
The IUPAC name of N-[2-(2-methoxyethoxy)ethyl]-6,8-bis(sulfanyl)octanamide (CID 102100758) is N-[2-(2-methoxyethoxy)ethyl]-6,8-bis(sulfanyl)octanamide.
What is the SMILES notation for N-[2-(2-methoxyethoxy)ethyl]-6,8-bis(sulfanyl)octanamide?
The canonical SMILES for N-[2-(2-methoxyethoxy)ethyl]-6,8-bis(sulfanyl)octanamide is COCCOCCNC(=O)CCCCC(S)CCS.
What is the InChIKey of N-[2-(2-methoxyethoxy)ethyl]-6,8-bis(sulfanyl)octanamide?
The InChIKey is IWAUYTLNHBXQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S2/c1-16-9-10-17-8-7-14-13(15)5-3-2-4-12(19)6-11-18/h12,18-19H,2-11H2,1H3,(H,14,15).
What are the key properties of N-[2-(2-methoxyethoxy)ethyl]-6,8-bis(sulfanyl)octanamide?
N-[2-(2-methoxyethoxy)ethyl]-6,8-bis(sulfanyl)octanamide has a molecular weight of 309.50 g/mol, XLogP of 1.94, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethoxy)ethyl]-6,8-bis(sulfanyl)octanamide is sourced from PubChem (CID 102100758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).