2-(3-ethylsulfanylazepan-1-yl)-N-prop-2-enylpropanamide

C14H26N2OS — CID 56788095

IUPAC2-(3-ethylsulfanylazepan-1-yl)-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)N1CCCCC(SCC)C1
InChIInChI=1S/C14H26N2OS/c1-4-9-15-14(17)12(3)16-10-7-6-8-13(11-16)18-5-2/h4,12-13H,1,5-11H2,2-3H3,(H,15,17)
InChIKeyRIQBLBMEUQTHTB-UHFFFAOYSA-N
MW270.44 g/mol
LogP2.28
Rot. Bonds6

About 2-(3-ethylsulfanylazepan-1-yl)-N-prop-2-enylpropanamide

2-(3-ethylsulfanylazepan-1-yl)-N-prop-2-enylpropanamide (PubChem CID 56788095) has the molecular formula C14H26N2OS and a molecular weight of 270.44 g/mol. Its IUPAC name is 2-(3-ethylsulfanylazepan-1-yl)-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-(3-ethylsulfanylazepan-1-yl)-N-prop-2-enylpropanamide
PubChem CID56788095
Molecular FormulaC14H26N2OS
Molecular Weight270.44 g/mol
Exact Mass270.18
IUPAC Name2-(3-ethylsulfanylazepan-1-yl)-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)N1CCCCC(SCC)C1
InChIInChI=1S/C14H26N2OS/c1-4-9-15-14(17)12(3)16-10-7-6-8-13(11-16)18-5-2/h4,12-13H,1,5-11H2,2-3H3,(H,15,17)
InChIKeyRIQBLBMEUQTHTB-UHFFFAOYSA-N
XLogP2.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanylazepan-1-yl)-N-prop-2-enylpropanamide?
The IUPAC name of 2-(3-ethylsulfanylazepan-1-yl)-N-prop-2-enylpropanamide (CID 56788095) is 2-(3-ethylsulfanylazepan-1-yl)-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-(3-ethylsulfanylazepan-1-yl)-N-prop-2-enylpropanamide?
The canonical SMILES for 2-(3-ethylsulfanylazepan-1-yl)-N-prop-2-enylpropanamide is C=CCNC(=O)C(C)N1CCCCC(SCC)C1.
What is the InChIKey of 2-(3-ethylsulfanylazepan-1-yl)-N-prop-2-enylpropanamide?
The InChIKey is RIQBLBMEUQTHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2OS/c1-4-9-15-14(17)12(3)16-10-7-6-8-13(11-16)18-5-2/h4,12-13H,1,5-11H2,2-3H3,(H,15,17).
What are the key properties of 2-(3-ethylsulfanylazepan-1-yl)-N-prop-2-enylpropanamide?
2-(3-ethylsulfanylazepan-1-yl)-N-prop-2-enylpropanamide has a molecular weight of 270.44 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanylazepan-1-yl)-N-prop-2-enylpropanamide is sourced from PubChem (CID 56788095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).