N-(4-sulfanylcyclohexa-1,5-dien-1-yl)acetamide

C8H11NOS — CID 163577474

IUPACN-(4-sulfanylcyclohexa-1,5-dien-1-yl)acetamide
SMILESCC(=O)NC1=CCC(S)C=C1
InChIInChI=1S/C8H11NOS/c1-6(10)9-7-2-4-8(11)5-3-7/h2-4,8,11H,5H2,1H3,(H,9,10)
InChIKeyGESUYZKTEPLWMT-UHFFFAOYSA-N
MW169.25 g/mol
LogP1.26
Rot. Bonds1

About N-(4-sulfanylcyclohexa-1,5-dien-1-yl)acetamide

N-(4-sulfanylcyclohexa-1,5-dien-1-yl)acetamide (PubChem CID 163577474) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is N-(4-sulfanylcyclohexa-1,5-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-sulfanylcyclohexa-1,5-dien-1-yl)acetamide
PubChem CID163577474
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC NameN-(4-sulfanylcyclohexa-1,5-dien-1-yl)acetamide
SMILESCC(=O)NC1=CCC(S)C=C1
InChIInChI=1S/C8H11NOS/c1-6(10)9-7-2-4-8(11)5-3-7/h2-4,8,11H,5H2,1H3,(H,9,10)
InChIKeyGESUYZKTEPLWMT-UHFFFAOYSA-N
XLogP1.26
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(4-sulfanylcyclohexa-1,5-dien-1-yl)acetamide?
The IUPAC name of N-(4-sulfanylcyclohexa-1,5-dien-1-yl)acetamide (CID 163577474) is N-(4-sulfanylcyclohexa-1,5-dien-1-yl)acetamide.
What is the SMILES notation for N-(4-sulfanylcyclohexa-1,5-dien-1-yl)acetamide?
The canonical SMILES for N-(4-sulfanylcyclohexa-1,5-dien-1-yl)acetamide is CC(=O)NC1=CCC(S)C=C1.
What is the InChIKey of N-(4-sulfanylcyclohexa-1,5-dien-1-yl)acetamide?
The InChIKey is GESUYZKTEPLWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS/c1-6(10)9-7-2-4-8(11)5-3-7/h2-4,8,11H,5H2,1H3,(H,9,10).
What are the key properties of N-(4-sulfanylcyclohexa-1,5-dien-1-yl)acetamide?
N-(4-sulfanylcyclohexa-1,5-dien-1-yl)acetamide has a molecular weight of 169.25 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-sulfanylcyclohexa-1,5-dien-1-yl)acetamide is sourced from PubChem (CID 163577474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).