1-pyridin-2-yl-4-sulfanylbutan-1-one

C9H11NOS — CID 20509868

IUPAC1-pyridin-2-yl-4-sulfanylbutan-1-one
SMILESO=C(CCCS)c1ccccn1
InChIInChI=1S/C9H11NOS/c11-9(5-3-7-12)8-4-1-2-6-10-8/h1-2,4,6,12H,3,5,7H2
InChIKeyCFVLKNNANGXSEC-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.97
Rot. Bonds4

About 1-pyridin-2-yl-4-sulfanylbutan-1-one

1-pyridin-2-yl-4-sulfanylbutan-1-one (PubChem CID 20509868) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 1-pyridin-2-yl-4-sulfanylbutan-1-one.

Molecular Properties

Compound Name1-pyridin-2-yl-4-sulfanylbutan-1-one
PubChem CID20509868
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name1-pyridin-2-yl-4-sulfanylbutan-1-one
SMILESO=C(CCCS)c1ccccn1
InChIInChI=1S/C9H11NOS/c11-9(5-3-7-12)8-4-1-2-6-10-8/h1-2,4,6,12H,3,5,7H2
InChIKeyCFVLKNNANGXSEC-UHFFFAOYSA-N
XLogP1.97
TPSA29.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-pyridin-2-ylhexan-1-one
CID 556347
3-amino-1-pyridin-2-ylpropan-1-one
CID 45079500
4-(methylamino)-1-pyridin-2-ylbutan-1-one
CID 83816768
4-ethoxy-1-pyridin-2-ylbutan-1-one
CID 45074562
4-methylsulfonyl-1-pyridin-2-ylbutan-1-one
CID 63192067
(5-oxo-5-pyridin-2-ylpentyl)carbamic acid
CID 68759301
4,4-dimethyl-1-pyridin-2-ylpentan-1-one
CID 62620197
1-(2-fluorophenyl)-4-pyridin-2-ylbutane-1,4-dione
CID 90354643
3-anilino-1-pyridin-2-ylpropan-1-one
CID 12523109
1-pyridin-2-ylbutane-1,3-dione
CID 12707221
3-oxo-3-pyridin-2-ylpropanal
CID 22486385
oxalic acid;1-pyridin-2-yl-3-pyrrolidin-1-ylpropan-1-one
CID 71442189

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-yl-4-sulfanylbutan-1-one?
The IUPAC name of 1-pyridin-2-yl-4-sulfanylbutan-1-one (CID 20509868) is 1-pyridin-2-yl-4-sulfanylbutan-1-one.
What is the SMILES notation for 1-pyridin-2-yl-4-sulfanylbutan-1-one?
The canonical SMILES for 1-pyridin-2-yl-4-sulfanylbutan-1-one is O=C(CCCS)c1ccccn1.
What is the InChIKey of 1-pyridin-2-yl-4-sulfanylbutan-1-one?
The InChIKey is CFVLKNNANGXSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c11-9(5-3-7-12)8-4-1-2-6-10-8/h1-2,4,6,12H,3,5,7H2.
What are the key properties of 1-pyridin-2-yl-4-sulfanylbutan-1-one?
1-pyridin-2-yl-4-sulfanylbutan-1-one has a molecular weight of 181.26 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-yl-4-sulfanylbutan-1-one is sourced from PubChem (CID 20509868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).