ethane;2-sulfanylidene-1H-pyridine-3-carbaldehyde

C8H11NOS — CID 143059023

IUPACethane;2-sulfanylidene-1H-pyridine-3-carbaldehyde
SMILESCC.O=Cc1ccc[nH]c1=S
InChIInChI=1S/C6H5NOS.C2H6/c8-4-5-2-1-3-7-6(5)9;1-2/h1-4H,(H,7,9);1-2H3
InChIKeyYIMJDLYITZCWJB-UHFFFAOYSA-N
MW169.25 g/mol
LogP2.58
Rot. Bonds1

About ethane;2-sulfanylidene-1H-pyridine-3-carbaldehyde

ethane;2-sulfanylidene-1H-pyridine-3-carbaldehyde (PubChem CID 143059023) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is ethane;2-sulfanylidene-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Nameethane;2-sulfanylidene-1H-pyridine-3-carbaldehyde
PubChem CID143059023
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Nameethane;2-sulfanylidene-1H-pyridine-3-carbaldehyde
SMILESCC.O=Cc1ccc[nH]c1=S
InChIInChI=1S/C6H5NOS.C2H6/c8-4-5-2-1-3-7-6(5)9;1-2/h1-4H,(H,7,9);1-2H3
InChIKeyYIMJDLYITZCWJB-UHFFFAOYSA-N
XLogP2.58
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-Methyl-3-formyl-2(1H)-pyridinethione
CID 143843
N-Isopropyl-3-formyl-2(1H)-pyridinethione
CID 143961
3-Pyridinecarboxaldehyde, 2-mercapto-
CID 817888
3-Formyl-1-n-propyl-2(1H)-pyridinethione
CID 6422198
1-Sec-butyl-2-thioxo-1,2-dihydropyridine-3-carbaldehyde
CID 5161931
3-Pyridinecarboxaldehyde, 1-(1,1-dimethylethyl)-1,2-dihydro-2-thioxo-
CID 12294282
3-Formyl-1-ethyl-2(1H)-pyridinethione
CID 6424566
methanethiol;2-sulfanylidene-1H-pyridine-3-carbothioic S-acid
CID 87477516
2-sulfanylidene-1H-pyridine-3-carbothioic S-acid
CID 87477517
2-sulfanylidene-1H-pyridine-4-carbaldehyde
CID 139910527
S-sulfanyl 2-sulfanylidene-1H-pyridine-3-carbothioate
CID 140681975
5-sulfanyl-2-sulfanylidene-1H-pyridine-3-carbaldehyde
CID 141148861

Frequently Asked Questions

What is the IUPAC name of ethane;2-sulfanylidene-1H-pyridine-3-carbaldehyde?
The IUPAC name of ethane;2-sulfanylidene-1H-pyridine-3-carbaldehyde (CID 143059023) is ethane;2-sulfanylidene-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for ethane;2-sulfanylidene-1H-pyridine-3-carbaldehyde?
The canonical SMILES for ethane;2-sulfanylidene-1H-pyridine-3-carbaldehyde is CC.O=Cc1ccc[nH]c1=S.
What is the InChIKey of ethane;2-sulfanylidene-1H-pyridine-3-carbaldehyde?
The InChIKey is YIMJDLYITZCWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NOS.C2H6/c8-4-5-2-1-3-7-6(5)9;1-2/h1-4H,(H,7,9);1-2H3.
What are the key properties of ethane;2-sulfanylidene-1H-pyridine-3-carbaldehyde?
ethane;2-sulfanylidene-1H-pyridine-3-carbaldehyde has a molecular weight of 169.25 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-sulfanylidene-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 143059023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).