N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide

C9H17NO3S2 — CID 164816634

IUPACN-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide
SMILESC=CS(=O)(=O)CCSCCNC(=O)CC
InChIInChI=1S/C9H17NO3S2/c1-3-9(11)10-5-6-14-7-8-15(12,13)4-2/h4H,2-3,5-8H2,1H3,(H,10,11)
InChIKeyZRDYGTIYLKSFCR-UHFFFAOYSA-N
MW251.37 g/mol
LogP0.80
Rot. Bonds8

About N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide

N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide (PubChem CID 164816634) has the molecular formula C9H17NO3S2 and a molecular weight of 251.37 g/mol. Its IUPAC name is N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide.

Molecular Properties

Compound NameN-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide
PubChem CID164816634
Molecular FormulaC9H17NO3S2
Molecular Weight251.37 g/mol
Exact Mass251.06
IUPAC NameN-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide
SMILESC=CS(=O)(=O)CCSCCNC(=O)CC
InChIInChI=1S/C9H17NO3S2/c1-3-9(11)10-5-6-14-7-8-15(12,13)4-2/h4H,2-3,5-8H2,1H3,(H,10,11)
InChIKeyZRDYGTIYLKSFCR-UHFFFAOYSA-N
XLogP0.80
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide?
The IUPAC name of N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide (CID 164816634) is N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide.
What is the SMILES notation for N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide?
The canonical SMILES for N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide is C=CS(=O)(=O)CCSCCNC(=O)CC.
What is the InChIKey of N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide?
The InChIKey is ZRDYGTIYLKSFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S2/c1-3-9(11)10-5-6-14-7-8-15(12,13)4-2/h4H,2-3,5-8H2,1H3,(H,10,11).
What are the key properties of N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide?
N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide has a molecular weight of 251.37 g/mol, XLogP of 0.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide is sourced from PubChem (CID 164816634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).