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

C10H9BrN4OS — CID 791187

IUPAC1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H9BrN4OS/c1-15-10(12-13-14-15)17-6-9(16)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
InChIKeySTQRNSNNROBPDN-UHFFFAOYSA-N
MW313.18 g/mol
LogP1.95
Rot. Bonds4

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

1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 791187) has the molecular formula C10H9BrN4OS and a molecular weight of 313.18 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID791187
Molecular FormulaC10H9BrN4OS
Molecular Weight313.18 g/mol
Exact Mass311.97
IUPAC Name1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H9BrN4OS/c1-15-10(12-13-14-15)17-6-9(16)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
InChIKeySTQRNSNNROBPDN-UHFFFAOYSA-N
XLogP1.95
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 51.95
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)sulfanylethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 791187) is 1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone is Cn1nnnc1SCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is STQRNSNNROBPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4OS/c1-15-10(12-13-14-15)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)sulfanylethanone?
1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 313.18 g/mol, XLogP of 1.95, 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)sulfanylethanone is sourced from PubChem (CID 791187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).