1-pentyl-3-(sulfanylmethyl)pyridin-2-one

C11H17NOS — CID 82526701

IUPAC1-pentyl-3-(sulfanylmethyl)pyridin-2-one
SMILESCCCCCn1cccc(CS)c1=O
InChIInChI=1S/C11H17NOS/c1-2-3-4-7-12-8-5-6-10(9-14)11(12)13/h5-6,8,14H,2-4,7,9H2,1H3
InChIKeyXACIRWNXPNOFKM-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.47
Rot. Bonds5

About 1-pentyl-3-(sulfanylmethyl)pyridin-2-one

1-pentyl-3-(sulfanylmethyl)pyridin-2-one (PubChem CID 82526701) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 1-pentyl-3-(sulfanylmethyl)pyridin-2-one.

Molecular Properties

Compound Name1-pentyl-3-(sulfanylmethyl)pyridin-2-one
PubChem CID82526701
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name1-pentyl-3-(sulfanylmethyl)pyridin-2-one
SMILESCCCCCn1cccc(CS)c1=O
InChIInChI=1S/C11H17NOS/c1-2-3-4-7-12-8-5-6-10(9-14)11(12)13/h5-6,8,14H,2-4,7,9H2,1H3
InChIKeyXACIRWNXPNOFKM-UHFFFAOYSA-N
XLogP2.47
TPSA22.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-pentylpyridin-2-one
CID 62102446
3-iodo-1-pentylpyridin-2-one
CID 79785003
3-[(butan-2-ylamino)methyl]-1-pentylpyridin-2-one
CID 82526711
3-bromo-1-dodecylpyridin-2-one
CID 114761270
3-[(2-methoxyethylamino)methyl]-1-pentylpyridin-2-one
CID 82526709
3-[(cyclopentylamino)methyl]-1-pentylpyridin-2-one
CID 82526710
3-amino-1-butylpyridin-2-one
CID 62102283
1-butyl-3-iodopyridin-2-one
CID 79785091
1-decyl-2-oxopyridine-3-carbothioamide
CID 107017794
1-pentylpyrrol-2-amine
CID 68716148
2-oxo-1-pentylpyridine-3-carboximidamide
CID 82526707
3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-pentylpyridin-2-one
CID 82526681

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-(sulfanylmethyl)pyridin-2-one?
The IUPAC name of 1-pentyl-3-(sulfanylmethyl)pyridin-2-one (CID 82526701) is 1-pentyl-3-(sulfanylmethyl)pyridin-2-one.
What is the SMILES notation for 1-pentyl-3-(sulfanylmethyl)pyridin-2-one?
The canonical SMILES for 1-pentyl-3-(sulfanylmethyl)pyridin-2-one is CCCCCn1cccc(CS)c1=O.
What is the InChIKey of 1-pentyl-3-(sulfanylmethyl)pyridin-2-one?
The InChIKey is XACIRWNXPNOFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-2-3-4-7-12-8-5-6-10(9-14)11(12)13/h5-6,8,14H,2-4,7,9H2,1H3.
What are the key properties of 1-pentyl-3-(sulfanylmethyl)pyridin-2-one?
1-pentyl-3-(sulfanylmethyl)pyridin-2-one has a molecular weight of 211.33 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-(sulfanylmethyl)pyridin-2-one is sourced from PubChem (CID 82526701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).