N-ethyl-6-sulfanyl-2-(sulfanylmethyl)hexanamide

C9H19NOS2 — CID 23104521

IUPACN-ethyl-6-sulfanyl-2-(sulfanylmethyl)hexanamide
SMILESCCNC(=O)C(CS)CCCCS
InChIInChI=1S/C9H19NOS2/c1-2-10-9(11)8(7-13)5-3-4-6-12/h8,12-13H,2-7H2,1H3,(H,10,11)
InChIKeyCMIOFODAMUTEHY-UHFFFAOYSA-N
MW221.39 g/mol
LogP1.77
Rot. Bonds7

About N-ethyl-6-sulfanyl-2-(sulfanylmethyl)hexanamide

N-ethyl-6-sulfanyl-2-(sulfanylmethyl)hexanamide (PubChem CID 23104521) has the molecular formula C9H19NOS2 and a molecular weight of 221.39 g/mol. Its IUPAC name is N-ethyl-6-sulfanyl-2-(sulfanylmethyl)hexanamide.

Molecular Properties

Compound NameN-ethyl-6-sulfanyl-2-(sulfanylmethyl)hexanamide
PubChem CID23104521
Molecular FormulaC9H19NOS2
Molecular Weight221.39 g/mol
Exact Mass221.09
IUPAC NameN-ethyl-6-sulfanyl-2-(sulfanylmethyl)hexanamide
SMILESCCNC(=O)C(CS)CCCCS
InChIInChI=1S/C9H19NOS2/c1-2-10-9(11)8(7-13)5-3-4-6-12/h8,12-13H,2-7H2,1H3,(H,10,11)
InChIKeyCMIOFODAMUTEHY-UHFFFAOYSA-N
XLogP1.77
TPSA29.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.39
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-sulfanyl-2-(sulfanylmethyl)hexanamide?
The IUPAC name of N-ethyl-6-sulfanyl-2-(sulfanylmethyl)hexanamide (CID 23104521) is N-ethyl-6-sulfanyl-2-(sulfanylmethyl)hexanamide.
What is the SMILES notation for N-ethyl-6-sulfanyl-2-(sulfanylmethyl)hexanamide?
The canonical SMILES for N-ethyl-6-sulfanyl-2-(sulfanylmethyl)hexanamide is CCNC(=O)C(CS)CCCCS.
What is the InChIKey of N-ethyl-6-sulfanyl-2-(sulfanylmethyl)hexanamide?
The InChIKey is CMIOFODAMUTEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS2/c1-2-10-9(11)8(7-13)5-3-4-6-12/h8,12-13H,2-7H2,1H3,(H,10,11).
What are the key properties of N-ethyl-6-sulfanyl-2-(sulfanylmethyl)hexanamide?
N-ethyl-6-sulfanyl-2-(sulfanylmethyl)hexanamide has a molecular weight of 221.39 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-sulfanyl-2-(sulfanylmethyl)hexanamide is sourced from PubChem (CID 23104521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).