3-(2-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azetidine

C18H18ClNS — CID 79460685

IUPAC3-(2-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azetidine
SMILESClc1ccccc1C1(CC2Cc3ccccc3S2)CNC1
InChIInChI=1S/C18H18ClNS/c19-16-7-3-2-6-15(16)18(11-20-12-18)10-14-9-13-5-1-4-8-17(13)21-14/h1-8,14,20H,9-12H2
InChIKeyQRCWWOLVNKUUJW-UHFFFAOYSA-N
MW315.87 g/mol
LogP4.29
Rot. Bonds3

About 3-(2-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azetidine

3-(2-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azetidine (PubChem CID 79460685) has the molecular formula C18H18ClNS and a molecular weight of 315.87 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azetidine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azetidine
PubChem CID79460685
Molecular FormulaC18H18ClNS
Molecular Weight315.87 g/mol
Exact Mass315.08
IUPAC Name3-(2-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azetidine
SMILESClc1ccccc1C1(CC2Cc3ccccc3S2)CNC1
InChIInChI=1S/C18H18ClNS/c19-16-7-3-2-6-15(16)18(11-20-12-18)10-14-9-13-5-1-4-8-17(13)21-14/h1-8,14,20H,9-12H2
InChIKeyQRCWWOLVNKUUJW-UHFFFAOYSA-N
XLogP4.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3-Dihydro-1-benzothiophen-2-ylmethyl)-3-(2-fluorophenyl)azetidine
CID 79459733
3-(2,3-Dihydro-1-benzothiophen-2-ylmethyl)-3-(4-fluorophenyl)azetidine
CID 79460060
3-(2,3-Dihydro-1-benzothiophen-3-ylmethyl)-3-(4-fluorophenyl)azetidine
CID 79460065
3-(2,3-Dihydro-1-benzothiophen-3-ylmethyl)-3-(2-fluorophenyl)azetidine
CID 79460203
3-(2,3-Dihydro-1-benzothiophen-2-ylmethyl)-3-(3-fluorophenyl)azetidine
CID 79460671
3-(2,3-Dihydro-1-benzothiophen-3-ylmethyl)-3-(3-fluorophenyl)azetidine
CID 79460676
2-(2-Chloro-5-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine
CID 102622501
2-(2-chloro-5-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylethanamine
CID 102622675
2-(2-chloro-5-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine
CID 102622691
2-(2-Chloro-5-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanamine
CID 102622792
2-(3-chloro-2-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine
CID 102866766
2-(3-chloro-2-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylethanamine
CID 102867368

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azetidine?
The IUPAC name of 3-(2-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azetidine (CID 79460685) is 3-(2-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azetidine.
What is the SMILES notation for 3-(2-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azetidine?
The canonical SMILES for 3-(2-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azetidine is Clc1ccccc1C1(CC2Cc3ccccc3S2)CNC1.
What is the InChIKey of 3-(2-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azetidine?
The InChIKey is QRCWWOLVNKUUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNS/c19-16-7-3-2-6-15(16)18(11-20-12-18)10-14-9-13-5-1-4-8-17(13)21-14/h1-8,14,20H,9-12H2.
What are the key properties of 3-(2-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azetidine?
3-(2-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azetidine has a molecular weight of 315.87 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azetidine is sourced from PubChem (CID 79460685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).