1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfinylethanone

C10H9BrN4O2S — CID 170551700

IUPAC1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfinylethanone
SMILESCn1nnnc1S(=O)CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H9BrN4O2S/c1-15-10(12-13-14-15)18(17)6-9(16)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
InChIKeyQKQCCLCXDDPISH-UHFFFAOYSA-N
MW329.18 g/mol
LogP0.96
Rot. Bonds4

About 1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfinylethanone

1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfinylethanone (PubChem CID 170551700) has the molecular formula C10H9BrN4O2S and a molecular weight of 329.18 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfinylethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfinylethanone
PubChem CID170551700
Molecular FormulaC10H9BrN4O2S
Molecular Weight329.18 g/mol
Exact Mass327.96
IUPAC Name1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfinylethanone
SMILESCn1nnnc1S(=O)CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H9BrN4O2S/c1-15-10(12-13-14-15)18(17)6-9(16)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
InChIKeyQKQCCLCXDDPISH-UHFFFAOYSA-N
XLogP0.96
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfinylethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfinylethanone (CID 170551700) is 1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfinylethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfinylethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfinylethanone is Cn1nnnc1S(=O)CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfinylethanone?
The InChIKey is QKQCCLCXDDPISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O2S/c1-15-10(12-13-14-15)18(17)6-9(16)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3.
What are the key properties of 1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfinylethanone?
1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfinylethanone has a molecular weight of 329.18 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfinylethanone is sourced from PubChem (CID 170551700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).