1-(2-bromophenyl)-5-[[(R)-butylsulfinyl]methyl]tetrazole

C12H15BrN4OS — CID 97050601

IUPAC1-(2-bromophenyl)-5-[[(R)-butylsulfinyl]methyl]tetrazole
SMILESCCCC[S@@](=O)Cc1nnnn1-c1ccccc1Br
InChIInChI=1S/C12H15BrN4OS/c1-2-3-8-19(18)9-12-14-15-16-17(12)11-7-5-4-6-10(11)13/h4-7H,2-3,8-9H2,1H3/t19-/m1/s1
InChIKeyBIKWTYPGQAXYFI-LJQANCHMSA-N
MW343.25 g/mol
LogP2.47
Rot. Bonds6

About 1-(2-bromophenyl)-5-[[(R)-butylsulfinyl]methyl]tetrazole

1-(2-bromophenyl)-5-[[(R)-butylsulfinyl]methyl]tetrazole (PubChem CID 97050601) has the molecular formula C12H15BrN4OS and a molecular weight of 343.25 g/mol. Its IUPAC name is 1-(2-bromophenyl)-5-[[(R)-butylsulfinyl]methyl]tetrazole.

Molecular Properties

Compound Name1-(2-bromophenyl)-5-[[(R)-butylsulfinyl]methyl]tetrazole
PubChem CID97050601
Molecular FormulaC12H15BrN4OS
Molecular Weight343.25 g/mol
Exact Mass342.01
IUPAC Name1-(2-bromophenyl)-5-[[(R)-butylsulfinyl]methyl]tetrazole
SMILESCCCC[S@@](=O)Cc1nnnn1-c1ccccc1Br
InChIInChI=1S/C12H15BrN4OS/c1-2-3-8-19(18)9-12-14-15-16-17(12)11-7-5-4-6-10(11)13/h4-7H,2-3,8-9H2,1H3/t19-/m1/s1
InChIKeyBIKWTYPGQAXYFI-LJQANCHMSA-N
XLogP2.47
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-5-[[(R)-butylsulfinyl]methyl]tetrazole?
The IUPAC name of 1-(2-bromophenyl)-5-[[(R)-butylsulfinyl]methyl]tetrazole (CID 97050601) is 1-(2-bromophenyl)-5-[[(R)-butylsulfinyl]methyl]tetrazole.
What is the SMILES notation for 1-(2-bromophenyl)-5-[[(R)-butylsulfinyl]methyl]tetrazole?
The canonical SMILES for 1-(2-bromophenyl)-5-[[(R)-butylsulfinyl]methyl]tetrazole is CCCC[S@@](=O)Cc1nnnn1-c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-5-[[(R)-butylsulfinyl]methyl]tetrazole?
The InChIKey is BIKWTYPGQAXYFI-LJQANCHMSA-N. The full InChI is InChI=1S/C12H15BrN4OS/c1-2-3-8-19(18)9-12-14-15-16-17(12)11-7-5-4-6-10(11)13/h4-7H,2-3,8-9H2,1H3/t19-/m1/s1.
What are the key properties of 1-(2-bromophenyl)-5-[[(R)-butylsulfinyl]methyl]tetrazole?
1-(2-bromophenyl)-5-[[(R)-butylsulfinyl]methyl]tetrazole has a molecular weight of 343.25 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-5-[[(R)-butylsulfinyl]methyl]tetrazole is sourced from PubChem (CID 97050601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).