[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)azetidin-3-yl]oxidanium

C11H16NOS+ — CID 142063120

IUPAC[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)azetidin-3-yl]oxidanium
SMILES[OH2+]C1CN(C2CCCc3sccc32)C1
InChIInChI=1S/C11H15NOS/c13-8-6-12(7-8)10-2-1-3-11-9(10)4-5-14-11/h4-5,8,10,13H,1-3,6-7H2/p+1
InChIKeyFOYXJAYWYVLPPS-UHFFFAOYSA-O
MW210.32 g/mol
LogP1.53
Rot. Bonds1

About [1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)azetidin-3-yl]oxidanium

[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)azetidin-3-yl]oxidanium (PubChem CID 142063120) has the molecular formula C11H16NOS+ and a molecular weight of 210.32 g/mol. Its IUPAC name is [1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)azetidin-3-yl]oxidanium.

Molecular Properties

Compound Name[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)azetidin-3-yl]oxidanium
PubChem CID142063120
Molecular FormulaC11H16NOS+
Molecular Weight210.32 g/mol
Exact Mass210.09
IUPAC Name[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)azetidin-3-yl]oxidanium
SMILES[OH2+]C1CN(C2CCCc3sccc32)C1
InChIInChI=1S/C11H15NOS/c13-8-6-12(7-8)10-2-1-3-11-9(10)4-5-14-11/h4-5,8,10,13H,1-3,6-7H2/p+1
InChIKeyFOYXJAYWYVLPPS-UHFFFAOYSA-O
XLogP1.53
TPSA26.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrolidin-3-amine
CID 62840592
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-3-amine
CID 62840248
(4aS,7aS)-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678811
8-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8-azabicyclo[3.2.1]octan-3-one
CID 62843533
3-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperazine
CID 64953584
3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-4-carboxylic acid
CID 114278739
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dihydroisoindol-5-amine
CID 62842813
N,4-dimethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-4-amine
CID 115303898
4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)morpholine-2-carboxylic acid
CID 65067115
2,5-dimethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperazine
CID 64937414
(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-ol
CID 92977551
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-4,5,6,7-tetrahydroindol-4-ol
CID 62843709

Frequently Asked Questions

What is the IUPAC name of [1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)azetidin-3-yl]oxidanium?
The IUPAC name of [1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)azetidin-3-yl]oxidanium (CID 142063120) is [1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)azetidin-3-yl]oxidanium.
What is the SMILES notation for [1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)azetidin-3-yl]oxidanium?
The canonical SMILES for [1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)azetidin-3-yl]oxidanium is [OH2+]C1CN(C2CCCc3sccc32)C1.
What is the InChIKey of [1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)azetidin-3-yl]oxidanium?
The InChIKey is FOYXJAYWYVLPPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15NOS/c13-8-6-12(7-8)10-2-1-3-11-9(10)4-5-14-11/h4-5,8,10,13H,1-3,6-7H2/p+1.
What are the key properties of [1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)azetidin-3-yl]oxidanium?
[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)azetidin-3-yl]oxidanium has a molecular weight of 210.32 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)azetidin-3-yl]oxidanium is sourced from PubChem (CID 142063120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).