potassium 1-(methanidylsulfinylmethyl)-3-(2-methylpropyl)benzene-6-ide

C12H16KOS- — CID 58686593

IUPACpotassium 1-(methanidylsulfinylmethyl)-3-(2-methylpropyl)benzene-6-ide
SMILES[CH2-]S(=O)Cc1[c-]ccc(CC(C)C)c1.[K+]
InChIInChI=1S/C12H16OS.K/c1-10(2)7-11-5-4-6-12(8-11)9-14(3)13;/h4-5,8,10H,3,7,9H2,1-2H3;/q-2;+1
InChIKeyDLPSSYNWAKRYCY-UHFFFAOYSA-N
MW247.42 g/mol
LogP-0.27
Rot. Bonds4

About potassium 1-(methanidylsulfinylmethyl)-3-(2-methylpropyl)benzene-6-ide

potassium 1-(methanidylsulfinylmethyl)-3-(2-methylpropyl)benzene-6-ide (PubChem CID 58686593) has the molecular formula C12H16KOS- and a molecular weight of 247.42 g/mol. Its IUPAC name is potassium 1-(methanidylsulfinylmethyl)-3-(2-methylpropyl)benzene-6-ide.

Molecular Properties

Compound Namepotassium 1-(methanidylsulfinylmethyl)-3-(2-methylpropyl)benzene-6-ide
PubChem CID58686593
Molecular FormulaC12H16KOS-
Molecular Weight247.42 g/mol
Exact Mass247.06
IUPAC Namepotassium 1-(methanidylsulfinylmethyl)-3-(2-methylpropyl)benzene-6-ide
SMILES[CH2-]S(=O)Cc1[c-]ccc(CC(C)C)c1.[K+]
InChIInChI=1S/C12H16OS.K/c1-10(2)7-11-5-4-6-12(8-11)9-14(3)13;/h4-5,8,10H,3,7,9H2,1-2H3;/q-2;+1
InChIKeyDLPSSYNWAKRYCY-UHFFFAOYSA-N
XLogP-0.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.42
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1,9a-Dihydrobenzo[f][2]benzothiole 2-oxide
CID 22660386
5-(2-Methylsulfinylethyl)cyclohexa-1,3-diene
CID 70614478
2-Methyl-5-(2-methylsulfinylethyl)cyclohexa-1,3-diene
CID 89491191
5-Methyl-2-(4-methylcyclohexa-2,4-dien-1-yl)sulfinylcyclohexa-1,3-diene
CID 89760506
1,3,5-Trimethyl-6-methylsulfonylcyclohexa-1,3-diene
CID 89972815
8-methyl-3,4,8,8a-tetrahydro-2H-thiochromene 1-oxide
CID 118618097
(3Z)-4-(ethylsulfinylmethyl)-2,5-dimethyl-3-propan-2-ylhexa-1,3-diene
CID 135247231
1-(3-Methylbutyl)-2-benzothiophene 2-oxide
CID 141268815
5,6-Bis(ethenyl)-4-methylidene-2,3-dihydrothiopyran 1-oxide;ethane
CID 143846989
3-methyl-3,4,5,6-tetrahydro-2H-thiochromene 1-oxide
CID 144296437
ethane;3-methyl-3,4,5,6-tetrahydro-2H-thiochromene 1-oxide
CID 144299233
7-(Methylsulfonylmethyl)-1,2,8,8a-tetrahydronaphthalene
CID 146581176

Frequently Asked Questions

What is the IUPAC name of potassium 1-(methanidylsulfinylmethyl)-3-(2-methylpropyl)benzene-6-ide?
The IUPAC name of potassium 1-(methanidylsulfinylmethyl)-3-(2-methylpropyl)benzene-6-ide (CID 58686593) is potassium 1-(methanidylsulfinylmethyl)-3-(2-methylpropyl)benzene-6-ide.
What is the SMILES notation for potassium 1-(methanidylsulfinylmethyl)-3-(2-methylpropyl)benzene-6-ide?
The canonical SMILES for potassium 1-(methanidylsulfinylmethyl)-3-(2-methylpropyl)benzene-6-ide is [CH2-]S(=O)Cc1[c-]ccc(CC(C)C)c1.[K+].
What is the InChIKey of potassium 1-(methanidylsulfinylmethyl)-3-(2-methylpropyl)benzene-6-ide?
The InChIKey is DLPSSYNWAKRYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS.K/c1-10(2)7-11-5-4-6-12(8-11)9-14(3)13;/h4-5,8,10H,3,7,9H2,1-2H3;/q-2;+1.
What are the key properties of potassium 1-(methanidylsulfinylmethyl)-3-(2-methylpropyl)benzene-6-ide?
potassium 1-(methanidylsulfinylmethyl)-3-(2-methylpropyl)benzene-6-ide has a molecular weight of 247.42 g/mol, XLogP of -0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1-(methanidylsulfinylmethyl)-3-(2-methylpropyl)benzene-6-ide is sourced from PubChem (CID 58686593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).