5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-cyclopentyltetrazole

C16H19ClN4O2S — CID 9204616

IUPAC5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-cyclopentyltetrazole
SMILESClc1cc(CSc2nnnn2C2CCCC2)cc2c1OCCCO2
InChIInChI=1S/C16H19ClN4O2S/c17-13-8-11(9-14-15(13)23-7-3-6-22-14)10-24-16-18-19-20-21(16)12-4-1-2-5-12/h8-9,12H,1-7,10H2
InChIKeyLMOLFZWQQQRCLJ-UHFFFAOYSA-N
MW366.87 g/mol
LogP3.90
Rot. Bonds4

About 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-cyclopentyltetrazole

5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-cyclopentyltetrazole (PubChem CID 9204616) has the molecular formula C16H19ClN4O2S and a molecular weight of 366.87 g/mol. Its IUPAC name is 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-cyclopentyltetrazole.

Molecular Properties

Compound Name5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-cyclopentyltetrazole
PubChem CID9204616
Molecular FormulaC16H19ClN4O2S
Molecular Weight366.87 g/mol
Exact Mass366.09
IUPAC Name5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-cyclopentyltetrazole
SMILESClc1cc(CSc2nnnn2C2CCCC2)cc2c1OCCCO2
InChIInChI=1S/C16H19ClN4O2S/c17-13-8-11(9-14-15(13)23-7-3-6-22-14)10-24-16-18-19-20-21(16)12-4-1-2-5-12/h8-9,12H,1-7,10H2
InChIKeyLMOLFZWQQQRCLJ-UHFFFAOYSA-N
XLogP3.90
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-cyclopentyltetrazole with MolForge

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Related Compounds

5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1-cyclopentyltetrazole
CID 9467960
1-cyclopropyl-5-[(3,4-dichlorophenyl)methylsulfanyl]tetrazole
CID 47124307
5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-(2,3-dimethylphenyl)tetrazole
CID 8799045
[4-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]phenyl]methanamine
CID 43530530
5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 9418035
3-chloro-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]aniline
CID 63747150
1-cyclopentyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
CID 52520611
1-cyclopentyl-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 27093992
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethanol
CID 43417029
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine
CID 7630602
1-cyclohexyl-5-[3-(1-cyclohexyltetrazol-5-yl)sulfanylpropylsulfanyl]tetrazole
CID 13061970
5-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 43620885

Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-cyclopentyltetrazole?
The IUPAC name of 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-cyclopentyltetrazole (CID 9204616) is 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-cyclopentyltetrazole.
What is the SMILES notation for 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-cyclopentyltetrazole?
The canonical SMILES for 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-cyclopentyltetrazole is Clc1cc(CSc2nnnn2C2CCCC2)cc2c1OCCCO2.
What is the InChIKey of 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-cyclopentyltetrazole?
The InChIKey is LMOLFZWQQQRCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2S/c17-13-8-11(9-14-15(13)23-7-3-6-22-14)10-24-16-18-19-20-21(16)12-4-1-2-5-12/h8-9,12H,1-7,10H2.
What are the key properties of 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-cyclopentyltetrazole?
5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-cyclopentyltetrazole has a molecular weight of 366.87 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-cyclopentyltetrazole is sourced from PubChem (CID 9204616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).