2,2-bis(ethylsulfanyl)-N,N-bis(prop-2-enyl)acetamide

C12H21NOS2 — CID 23043350

IUPAC2,2-bis(ethylsulfanyl)-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)C(SCC)SCC
InChIInChI=1S/C12H21NOS2/c1-5-9-13(10-6-2)11(14)12(15-7-3)16-8-4/h5-6,12H,1-2,7-10H2,3-4H3
InChIKeyHRPKISICSWJVLG-UHFFFAOYSA-N
MW259.44 g/mol
LogP3.02
Rot. Bonds9

About 2,2-bis(ethylsulfanyl)-N,N-bis(prop-2-enyl)acetamide

2,2-bis(ethylsulfanyl)-N,N-bis(prop-2-enyl)acetamide (PubChem CID 23043350) has the molecular formula C12H21NOS2 and a molecular weight of 259.44 g/mol. Its IUPAC name is 2,2-bis(ethylsulfanyl)-N,N-bis(prop-2-enyl)acetamide.

Molecular Properties

Compound Name2,2-bis(ethylsulfanyl)-N,N-bis(prop-2-enyl)acetamide
PubChem CID23043350
Molecular FormulaC12H21NOS2
Molecular Weight259.44 g/mol
Exact Mass259.11
IUPAC Name2,2-bis(ethylsulfanyl)-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)C(SCC)SCC
InChIInChI=1S/C12H21NOS2/c1-5-9-13(10-6-2)11(14)12(15-7-3)16-8-4/h5-6,12H,1-2,7-10H2,3-4H3
InChIKeyHRPKISICSWJVLG-UHFFFAOYSA-N
XLogP3.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(ethylsulfanyl)-N,N-bis(prop-2-enyl)acetamide?
The IUPAC name of 2,2-bis(ethylsulfanyl)-N,N-bis(prop-2-enyl)acetamide (CID 23043350) is 2,2-bis(ethylsulfanyl)-N,N-bis(prop-2-enyl)acetamide.
What is the SMILES notation for 2,2-bis(ethylsulfanyl)-N,N-bis(prop-2-enyl)acetamide?
The canonical SMILES for 2,2-bis(ethylsulfanyl)-N,N-bis(prop-2-enyl)acetamide is C=CCN(CC=C)C(=O)C(SCC)SCC.
What is the InChIKey of 2,2-bis(ethylsulfanyl)-N,N-bis(prop-2-enyl)acetamide?
The InChIKey is HRPKISICSWJVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS2/c1-5-9-13(10-6-2)11(14)12(15-7-3)16-8-4/h5-6,12H,1-2,7-10H2,3-4H3.
What are the key properties of 2,2-bis(ethylsulfanyl)-N,N-bis(prop-2-enyl)acetamide?
2,2-bis(ethylsulfanyl)-N,N-bis(prop-2-enyl)acetamide has a molecular weight of 259.44 g/mol, XLogP of 3.02, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(ethylsulfanyl)-N,N-bis(prop-2-enyl)acetamide is sourced from PubChem (CID 23043350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).