N-ethyl-2,2-bis(sulfanylmethyl)butanamide

C8H17NOS2 — CID 23104520

IUPACN-ethyl-2,2-bis(sulfanylmethyl)butanamide
SMILESCCNC(=O)C(CC)(CS)CS
InChIInChI=1S/C8H17NOS2/c1-3-8(5-11,6-12)7(10)9-4-2/h11-12H,3-6H2,1-2H3,(H,9,10)
InChIKeyPAIVKKKQNDUUHR-UHFFFAOYSA-N
MW207.36 g/mol
LogP1.38
Rot. Bonds5

About N-ethyl-2,2-bis(sulfanylmethyl)butanamide

N-ethyl-2,2-bis(sulfanylmethyl)butanamide (PubChem CID 23104520) has the molecular formula C8H17NOS2 and a molecular weight of 207.36 g/mol. Its IUPAC name is N-ethyl-2,2-bis(sulfanylmethyl)butanamide.

Molecular Properties

Compound NameN-ethyl-2,2-bis(sulfanylmethyl)butanamide
PubChem CID23104520
Molecular FormulaC8H17NOS2
Molecular Weight207.36 g/mol
Exact Mass207.08
IUPAC NameN-ethyl-2,2-bis(sulfanylmethyl)butanamide
SMILESCCNC(=O)C(CC)(CS)CS
InChIInChI=1S/C8H17NOS2/c1-3-8(5-11,6-12)7(10)9-4-2/h11-12H,3-6H2,1-2H3,(H,9,10)
InChIKeyPAIVKKKQNDUUHR-UHFFFAOYSA-N
XLogP1.38
TPSA29.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.36
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2-bis(sulfanylmethyl)butanamide?
The IUPAC name of N-ethyl-2,2-bis(sulfanylmethyl)butanamide (CID 23104520) is N-ethyl-2,2-bis(sulfanylmethyl)butanamide.
What is the SMILES notation for N-ethyl-2,2-bis(sulfanylmethyl)butanamide?
The canonical SMILES for N-ethyl-2,2-bis(sulfanylmethyl)butanamide is CCNC(=O)C(CC)(CS)CS.
What is the InChIKey of N-ethyl-2,2-bis(sulfanylmethyl)butanamide?
The InChIKey is PAIVKKKQNDUUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS2/c1-3-8(5-11,6-12)7(10)9-4-2/h11-12H,3-6H2,1-2H3,(H,9,10).
What are the key properties of N-ethyl-2,2-bis(sulfanylmethyl)butanamide?
N-ethyl-2,2-bis(sulfanylmethyl)butanamide has a molecular weight of 207.36 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2-bis(sulfanylmethyl)butanamide is sourced from PubChem (CID 23104520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).