5,6-bis(methylsulfanylmethyl)-1H-pyridin-2-one

C9H13NOS2 — CID 171384044

IUPAC5,6-bis(methylsulfanylmethyl)-1H-pyridin-2-one
SMILESCSCc1ccc(=O)[nH]c1CSC
InChIInChI=1S/C9H13NOS2/c1-12-5-7-3-4-9(11)10-8(7)6-13-2/h3-4H,5-6H2,1-2H3,(H,10,11)
InChIKeyIHVMDDXHFMPWLQ-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.10
Rot. Bonds4

About 5,6-bis(methylsulfanylmethyl)-1H-pyridin-2-one

5,6-bis(methylsulfanylmethyl)-1H-pyridin-2-one (PubChem CID 171384044) has the molecular formula C9H13NOS2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 5,6-bis(methylsulfanylmethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5,6-bis(methylsulfanylmethyl)-1H-pyridin-2-one
PubChem CID171384044
Molecular FormulaC9H13NOS2
Molecular Weight215.34 g/mol
Exact Mass215.04
IUPAC Name5,6-bis(methylsulfanylmethyl)-1H-pyridin-2-one
SMILESCSCc1ccc(=O)[nH]c1CSC
InChIInChI=1S/C9H13NOS2/c1-12-5-7-3-4-9(11)10-8(7)6-13-2/h3-4H,5-6H2,1-2H3,(H,10,11)
InChIKeyIHVMDDXHFMPWLQ-UHFFFAOYSA-N
XLogP2.10
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(methylsulfanylmethyl)-1H-pyridin-2-one?
The IUPAC name of 5,6-bis(methylsulfanylmethyl)-1H-pyridin-2-one (CID 171384044) is 5,6-bis(methylsulfanylmethyl)-1H-pyridin-2-one.
What is the SMILES notation for 5,6-bis(methylsulfanylmethyl)-1H-pyridin-2-one?
The canonical SMILES for 5,6-bis(methylsulfanylmethyl)-1H-pyridin-2-one is CSCc1ccc(=O)[nH]c1CSC.
What is the InChIKey of 5,6-bis(methylsulfanylmethyl)-1H-pyridin-2-one?
The InChIKey is IHVMDDXHFMPWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS2/c1-12-5-7-3-4-9(11)10-8(7)6-13-2/h3-4H,5-6H2,1-2H3,(H,10,11).
What are the key properties of 5,6-bis(methylsulfanylmethyl)-1H-pyridin-2-one?
5,6-bis(methylsulfanylmethyl)-1H-pyridin-2-one has a molecular weight of 215.34 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(methylsulfanylmethyl)-1H-pyridin-2-one is sourced from PubChem (CID 171384044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).