(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide

C11H16N2O2S — CID 95568485

IUPAC(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)Sc1cccc[n+]1[O-]
InChIInChI=1S/C11H16N2O2S/c1-8(2)12-11(14)9(3)16-10-6-4-5-7-13(10)15/h4-9H,1-3H3,(H,12,14)/t9-/m0/s1
InChIKeyMRZCZFAKIIBGHB-VIFPVBQESA-N
MW240.33 g/mol
LogP1.33
Rot. Bonds4

About (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide

(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide (PubChem CID 95568485) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide
PubChem CID95568485
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)Sc1cccc[n+]1[O-]
InChIInChI=1S/C11H16N2O2S/c1-8(2)12-11(14)9(3)16-10-6-4-5-7-13(10)15/h4-9H,1-3H3,(H,12,14)/t9-/m0/s1
InChIKeyMRZCZFAKIIBGHB-VIFPVBQESA-N
XLogP1.33
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide
CID 51183749
(2S)-N-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 27429407
3-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-2-one
CID 130611617
N-(3-methylbutyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 47144603
(2S)-N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795389
(2R)-N-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795576
N-(tert-butylcarbamoyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 46515590
(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 95582151
(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795626
(2R)-N-(3-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795549
4-[[(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoyl]amino]benzamide
CID 7795573
(2S)-N-(4-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795581

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide (CID 95568485) is (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](C)Sc1cccc[n+]1[O-].
What is the InChIKey of (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide?
The InChIKey is MRZCZFAKIIBGHB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-8(2)12-11(14)9(3)16-10-6-4-5-7-13(10)15/h4-9H,1-3H3,(H,12,14)/t9-/m0/s1.
What are the key properties of (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide?
(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide has a molecular weight of 240.33 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 95568485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).