1-(2-sulfanylidene-1H-pyridin-3-yl)propan-1-one

C8H9NOS — CID 77228632

IUPAC1-(2-sulfanylidene-1H-pyridin-3-yl)propan-1-one
SMILESCCC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C8H9NOS/c1-2-7(10)6-4-3-5-9-8(6)11/h3-5H,2H2,1H3,(H,9,11)
InChIKeyJDYQHNOXRVXMNP-UHFFFAOYSA-N
MW167.23 g/mol
LogP2.34
Rot. Bonds2

About 1-(2-sulfanylidene-1H-pyridin-3-yl)propan-1-one

1-(2-sulfanylidene-1H-pyridin-3-yl)propan-1-one (PubChem CID 77228632) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 1-(2-sulfanylidene-1H-pyridin-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-sulfanylidene-1H-pyridin-3-yl)propan-1-one
PubChem CID77228632
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name1-(2-sulfanylidene-1H-pyridin-3-yl)propan-1-one
SMILESCCC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C8H9NOS/c1-2-7(10)6-4-3-5-9-8(6)11/h3-5H,2H2,1H3,(H,9,11)
InChIKeyJDYQHNOXRVXMNP-UHFFFAOYSA-N
XLogP2.34
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 91103055
2-sulfanylidene-1H-pyridine-3-carbonyl iodide
CID 129273126
silver 2-sulfanylidene-1H-pyridine-3-carboxylate
CID 3006066
N-[2-(dimethylamino)ethyl]-N-ethyl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 88537773
pentyl 2-sulfanylidene-1H-pyridine-3-carboxylate
CID 67377626
N-butyl-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 52561835
N-(2-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 110886952
ethyl (2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate
CID 88537650
N-[(2S)-2-(diethylamino)-2-phenylethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 25482491
N-(2-aminoethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 130634637
N-(3-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 78855806
N-[(4-fluorophenyl)methyl]-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 134057227

Frequently Asked Questions

What is the IUPAC name of 1-(2-sulfanylidene-1H-pyridin-3-yl)propan-1-one?
The IUPAC name of 1-(2-sulfanylidene-1H-pyridin-3-yl)propan-1-one (CID 77228632) is 1-(2-sulfanylidene-1H-pyridin-3-yl)propan-1-one.
What is the SMILES notation for 1-(2-sulfanylidene-1H-pyridin-3-yl)propan-1-one?
The canonical SMILES for 1-(2-sulfanylidene-1H-pyridin-3-yl)propan-1-one is CCC(=O)c1ccc[nH]c1=S.
What is the InChIKey of 1-(2-sulfanylidene-1H-pyridin-3-yl)propan-1-one?
The InChIKey is JDYQHNOXRVXMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c1-2-7(10)6-4-3-5-9-8(6)11/h3-5H,2H2,1H3,(H,9,11).
What are the key properties of 1-(2-sulfanylidene-1H-pyridin-3-yl)propan-1-one?
1-(2-sulfanylidene-1H-pyridin-3-yl)propan-1-one has a molecular weight of 167.23 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfanylidene-1H-pyridin-3-yl)propan-1-one is sourced from PubChem (CID 77228632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).