5-(1-chloroethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazole

C11H13ClN4S — CID 103084505

IUPAC5-(1-chloroethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazole
SMILESCC(Cl)c1nnnn1C1CCCc2sccc21
InChIInChI=1S/C11H13ClN4S/c1-7(12)11-13-14-15-16(11)9-3-2-4-10-8(9)5-6-17-10/h5-7,9H,2-4H2,1H3
InChIKeyMYWOPRDRTICSGQ-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.96
Rot. Bonds2

About 5-(1-chloroethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazole

5-(1-chloroethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazole (PubChem CID 103084505) has the molecular formula C11H13ClN4S and a molecular weight of 268.77 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazole
PubChem CID103084505
Molecular FormulaC11H13ClN4S
Molecular Weight268.77 g/mol
Exact Mass268.05
IUPAC Name5-(1-chloroethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazole
SMILESCC(Cl)c1nnnn1C1CCCc2sccc21
InChIInChI=1S/C11H13ClN4S/c1-7(12)11-13-14-15-16(11)9-3-2-4-10-8(9)5-6-17-10/h5-7,9H,2-4H2,1H3
InChIKeyMYWOPRDRTICSGQ-UHFFFAOYSA-N
XLogP2.96
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazol-5-yl]sulfanylacetic acid
CID 62844210
5-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrazol-3-amine
CID 62840410
N-ethyl-1-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)tetrazol-5-yl]ethanamine
CID 103085578
3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzotriazole-5-carboxylic acid
CID 82769522
[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)azetidin-3-yl]oxidanium
CID 142063120
8-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8-azabicyclo[3.2.1]octan-3-one
CID 62843533
4-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene
CID 23542138
N,2-dimethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-4-amine
CID 62842394
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrolidin-3-amine
CID 62840592
2,5-dimethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperazine
CID 64937414
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-3-amine
CID 62840248
N-[(1R)-1-cyclopentylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81393881

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazole?
The IUPAC name of 5-(1-chloroethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazole (CID 103084505) is 5-(1-chloroethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazole.
What is the SMILES notation for 5-(1-chloroethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazole?
The canonical SMILES for 5-(1-chloroethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazole is CC(Cl)c1nnnn1C1CCCc2sccc21.
What is the InChIKey of 5-(1-chloroethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazole?
The InChIKey is MYWOPRDRTICSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4S/c1-7(12)11-13-14-15-16(11)9-3-2-4-10-8(9)5-6-17-10/h5-7,9H,2-4H2,1H3.
What are the key properties of 5-(1-chloroethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazole?
5-(1-chloroethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazole has a molecular weight of 268.77 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazole is sourced from PubChem (CID 103084505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).