(2E)-N-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]hexa-2,4-dienamide

C13H21NO2S — CID 84585852

IUPAC(2E)-N-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]hexa-2,4-dienamide
SMILESCC=C/C=C/C(=O)NCC1(O)CCC1SCC
InChIInChI=1S/C13H21NO2S/c1-3-5-6-7-12(15)14-10-13(16)9-8-11(13)17-4-2/h3,5-7,11,16H,4,8-10H2,1-2H3,(H,14,15)/b5-3?,7-6+
InChIKeyKVHYKVUQKSXILQ-BDEHTBJLSA-N
MW255.38 g/mol
LogP1.88
Rot. Bonds6

About (2E)-N-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]hexa-2,4-dienamide

(2E)-N-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]hexa-2,4-dienamide (PubChem CID 84585852) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is (2E)-N-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]hexa-2,4-dienamide.

Molecular Properties

Compound Name(2E)-N-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]hexa-2,4-dienamide
PubChem CID84585852
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name(2E)-N-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]hexa-2,4-dienamide
SMILESCC=C/C=C/C(=O)NCC1(O)CCC1SCC
InChIInChI=1S/C13H21NO2S/c1-3-5-6-7-12(15)14-10-13(16)9-8-11(13)17-4-2/h3,5-7,11,16H,4,8-10H2,1-2H3,(H,14,15)/b5-3?,7-6+
InChIKeyKVHYKVUQKSXILQ-BDEHTBJLSA-N
XLogP1.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]hexa-2,4-dienamide?
The IUPAC name of (2E)-N-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]hexa-2,4-dienamide (CID 84585852) is (2E)-N-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]hexa-2,4-dienamide.
What is the SMILES notation for (2E)-N-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]hexa-2,4-dienamide?
The canonical SMILES for (2E)-N-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]hexa-2,4-dienamide is CC=C/C=C/C(=O)NCC1(O)CCC1SCC.
What is the InChIKey of (2E)-N-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]hexa-2,4-dienamide?
The InChIKey is KVHYKVUQKSXILQ-BDEHTBJLSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-3-5-6-7-12(15)14-10-13(16)9-8-11(13)17-4-2/h3,5-7,11,16H,4,8-10H2,1-2H3,(H,14,15)/b5-3?,7-6+.
What are the key properties of (2E)-N-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]hexa-2,4-dienamide?
(2E)-N-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]hexa-2,4-dienamide has a molecular weight of 255.38 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]hexa-2,4-dienamide is sourced from PubChem (CID 84585852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).