1-methyl-1-(thiazin-2-ylmethyl)pyrrolidin-1-ium-2-one

C10H15N2OS+ — CID 19838657

IUPAC1-methyl-1-(thiazin-2-ylmethyl)pyrrolidin-1-ium-2-one
SMILESC[N+]1(CN2C=CC=CS2)CCCC1=O
InChIInChI=1S/C10H15N2OS/c1-12(7-4-5-10(12)13)9-11-6-2-3-8-14-11/h2-3,6,8H,4-5,7,9H2,1H3/q+1
InChIKeyWNHPXHCQNWWKDC-UHFFFAOYSA-N
MW211.31 g/mol
LogP1.70
Rot. Bonds2

About 1-methyl-1-(thiazin-2-ylmethyl)pyrrolidin-1-ium-2-one

1-methyl-1-(thiazin-2-ylmethyl)pyrrolidin-1-ium-2-one (PubChem CID 19838657) has the molecular formula C10H15N2OS+ and a molecular weight of 211.31 g/mol. Its IUPAC name is 1-methyl-1-(thiazin-2-ylmethyl)pyrrolidin-1-ium-2-one.

Molecular Properties

Compound Name1-methyl-1-(thiazin-2-ylmethyl)pyrrolidin-1-ium-2-one
PubChem CID19838657
Molecular FormulaC10H15N2OS+
Molecular Weight211.31 g/mol
Exact Mass211.09
IUPAC Name1-methyl-1-(thiazin-2-ylmethyl)pyrrolidin-1-ium-2-one
SMILESC[N+]1(CN2C=CC=CS2)CCCC1=O
InChIInChI=1S/C10H15N2OS/c1-12(7-4-5-10(12)13)9-11-6-2-3-8-14-11/h2-3,6,8H,4-5,7,9H2,1H3/q+1
InChIKeyWNHPXHCQNWWKDC-UHFFFAOYSA-N
XLogP1.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(thiazin-2-ylmethyl)pyrrolidin-1-ium-2-one?
The IUPAC name of 1-methyl-1-(thiazin-2-ylmethyl)pyrrolidin-1-ium-2-one (CID 19838657) is 1-methyl-1-(thiazin-2-ylmethyl)pyrrolidin-1-ium-2-one.
What is the SMILES notation for 1-methyl-1-(thiazin-2-ylmethyl)pyrrolidin-1-ium-2-one?
The canonical SMILES for 1-methyl-1-(thiazin-2-ylmethyl)pyrrolidin-1-ium-2-one is C[N+]1(CN2C=CC=CS2)CCCC1=O.
What is the InChIKey of 1-methyl-1-(thiazin-2-ylmethyl)pyrrolidin-1-ium-2-one?
The InChIKey is WNHPXHCQNWWKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N2OS/c1-12(7-4-5-10(12)13)9-11-6-2-3-8-14-11/h2-3,6,8H,4-5,7,9H2,1H3/q+1.
What are the key properties of 1-methyl-1-(thiazin-2-ylmethyl)pyrrolidin-1-ium-2-one?
1-methyl-1-(thiazin-2-ylmethyl)pyrrolidin-1-ium-2-one has a molecular weight of 211.31 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(thiazin-2-ylmethyl)pyrrolidin-1-ium-2-one is sourced from PubChem (CID 19838657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).