1-benzyl-4-thia-1-azoniabicyclo[4.1.0]heptane

C12H16NS+ — CID 10444386

IUPAC1-benzyl-4-thia-1-azoniabicyclo[4.1.0]heptane
SMILESc1ccc(C[N+]23CCSCC2C3)cc1
InChIInChI=1S/C12H16NS/c1-2-4-11(5-3-1)8-13-6-7-14-10-12(13)9-13/h1-5,12H,6-10H2/q+1
InChIKeyKJGIGPLXJMSRMH-UHFFFAOYSA-N
MW206.33 g/mol
LogP2.13
Rot. Bonds2

About 1-benzyl-4-thia-1-azoniabicyclo[4.1.0]heptane

1-benzyl-4-thia-1-azoniabicyclo[4.1.0]heptane (PubChem CID 10444386) has the molecular formula C12H16NS+ and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-benzyl-4-thia-1-azoniabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-benzyl-4-thia-1-azoniabicyclo[4.1.0]heptane
PubChem CID10444386
Molecular FormulaC12H16NS+
Molecular Weight206.33 g/mol
Exact Mass206.10
IUPAC Name1-benzyl-4-thia-1-azoniabicyclo[4.1.0]heptane
SMILESc1ccc(C[N+]23CCSCC2C3)cc1
InChIInChI=1S/C12H16NS/c1-2-4-11(5-3-1)8-13-6-7-14-10-12(13)9-13/h1-5,12H,6-10H2/q+1
InChIKeyKJGIGPLXJMSRMH-UHFFFAOYSA-N
XLogP2.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-1-cyclohexylpyrrolidin-1-ium
CID 22995134
1,1-dibenzylazepan-1-ium
CID 21458884
2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992
8-benzyl-1,4-dioxa-7,10-dithiacyclododecane
CID 71445141
1-benzyl-1-ethylaziridin-1-ium
CID 23618154
(1R)-1-benzyl-1-oxidopyrrolidin-1-ium-3-amine
CID 141184855
1-benzyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
CID 17387179
(3R,5R)-1-benzyl-3,5-difluoro-1-oxidopiperidin-1-ium
CID 102468922
2-(1,1-dibenzylaziridin-1-ium-2-yl)acetonitrile
CID 16731574
1-benzyl-1-methylpiperidin-1-ium perchlorate
CID 71388575
1-benzyl-1-methylpiperidin-1-ium-3-amine
CID 123333567
(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride
CID 44657133

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-thia-1-azoniabicyclo[4.1.0]heptane?
The IUPAC name of 1-benzyl-4-thia-1-azoniabicyclo[4.1.0]heptane (CID 10444386) is 1-benzyl-4-thia-1-azoniabicyclo[4.1.0]heptane.
What is the SMILES notation for 1-benzyl-4-thia-1-azoniabicyclo[4.1.0]heptane?
The canonical SMILES for 1-benzyl-4-thia-1-azoniabicyclo[4.1.0]heptane is c1ccc(C[N+]23CCSCC2C3)cc1.
What is the InChIKey of 1-benzyl-4-thia-1-azoniabicyclo[4.1.0]heptane?
The InChIKey is KJGIGPLXJMSRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NS/c1-2-4-11(5-3-1)8-13-6-7-14-10-12(13)9-13/h1-5,12H,6-10H2/q+1.
What are the key properties of 1-benzyl-4-thia-1-azoniabicyclo[4.1.0]heptane?
1-benzyl-4-thia-1-azoniabicyclo[4.1.0]heptane has a molecular weight of 206.33 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-thia-1-azoniabicyclo[4.1.0]heptane is sourced from PubChem (CID 10444386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).