3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)pyridin-2-one

C10H14BrNOS — CID 114761632

IUPAC3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)pyridin-2-one
SMILESCC(C)(CS)Cn1cccc(Br)c1=O
InChIInChI=1S/C10H14BrNOS/c1-10(2,7-14)6-12-5-3-4-8(11)9(12)13/h3-5,14H,6-7H2,1-2H3
InChIKeyFVCSTSBNSLYUPA-UHFFFAOYSA-N
MW276.20 g/mol
LogP2.57
Rot. Bonds3

About 3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)pyridin-2-one

3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)pyridin-2-one (PubChem CID 114761632) has the molecular formula C10H14BrNOS and a molecular weight of 276.20 g/mol. Its IUPAC name is 3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)pyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)pyridin-2-one
PubChem CID114761632
Molecular FormulaC10H14BrNOS
Molecular Weight276.20 g/mol
Exact Mass275.00
IUPAC Name3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)pyridin-2-one
SMILESCC(C)(CS)Cn1cccc(Br)c1=O
InChIInChI=1S/C10H14BrNOS/c1-10(2,7-14)6-12-5-3-4-8(11)9(12)13/h3-5,14H,6-7H2,1-2H3
InChIKeyFVCSTSBNSLYUPA-UHFFFAOYSA-N
XLogP2.57
TPSA22.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)pyridin-2-one?
The IUPAC name of 3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)pyridin-2-one (CID 114761632) is 3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)pyridin-2-one.
What is the SMILES notation for 3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)pyridin-2-one?
The canonical SMILES for 3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)pyridin-2-one is CC(C)(CS)Cn1cccc(Br)c1=O.
What is the InChIKey of 3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)pyridin-2-one?
The InChIKey is FVCSTSBNSLYUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNOS/c1-10(2,7-14)6-12-5-3-4-8(11)9(12)13/h3-5,14H,6-7H2,1-2H3.
What are the key properties of 3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)pyridin-2-one?
3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)pyridin-2-one has a molecular weight of 276.20 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)pyridin-2-one is sourced from PubChem (CID 114761632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).