(Z)-1-(4-bromophenyl)-3-(1-methyltetrazol-5-yl)sulfanylprop-2-en-1-one

C11H9BrN4OS — CID 27089166

IUPAC(Z)-1-(4-bromophenyl)-3-(1-methyltetrazol-5-yl)sulfanylprop-2-en-1-one
SMILESCn1nnnc1S/C=C\C(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H9BrN4OS/c1-16-11(13-14-15-16)18-7-6-10(17)8-2-4-9(12)5-3-8/h2-7H,1H3/b7-6-
InChIKeyNWLMLDGACFHYAQ-SREVYHEPSA-N
MW325.19 g/mol
LogP2.46
Rot. Bonds4

About (Z)-1-(4-bromophenyl)-3-(1-methyltetrazol-5-yl)sulfanylprop-2-en-1-one

(Z)-1-(4-bromophenyl)-3-(1-methyltetrazol-5-yl)sulfanylprop-2-en-1-one (PubChem CID 27089166) has the molecular formula C11H9BrN4OS and a molecular weight of 325.19 g/mol. Its IUPAC name is (Z)-1-(4-bromophenyl)-3-(1-methyltetrazol-5-yl)sulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-bromophenyl)-3-(1-methyltetrazol-5-yl)sulfanylprop-2-en-1-one
PubChem CID27089166
Molecular FormulaC11H9BrN4OS
Molecular Weight325.19 g/mol
Exact Mass323.97
IUPAC Name(Z)-1-(4-bromophenyl)-3-(1-methyltetrazol-5-yl)sulfanylprop-2-en-1-one
SMILESCn1nnnc1S/C=C\C(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H9BrN4OS/c1-16-11(13-14-15-16)18-7-6-10(17)8-2-4-9(12)5-3-8/h2-7H,1H3/b7-6-
InChIKeyNWLMLDGACFHYAQ-SREVYHEPSA-N
XLogP2.46
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-bromophenyl)-3-(1-methyltetrazol-5-yl)sulfanylprop-2-en-1-one?
The IUPAC name of (Z)-1-(4-bromophenyl)-3-(1-methyltetrazol-5-yl)sulfanylprop-2-en-1-one (CID 27089166) is (Z)-1-(4-bromophenyl)-3-(1-methyltetrazol-5-yl)sulfanylprop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-bromophenyl)-3-(1-methyltetrazol-5-yl)sulfanylprop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-bromophenyl)-3-(1-methyltetrazol-5-yl)sulfanylprop-2-en-1-one is Cn1nnnc1S/C=C\C(=O)c1ccc(Br)cc1.
What is the InChIKey of (Z)-1-(4-bromophenyl)-3-(1-methyltetrazol-5-yl)sulfanylprop-2-en-1-one?
The InChIKey is NWLMLDGACFHYAQ-SREVYHEPSA-N. The full InChI is InChI=1S/C11H9BrN4OS/c1-16-11(13-14-15-16)18-7-6-10(17)8-2-4-9(12)5-3-8/h2-7H,1H3/b7-6-.
What are the key properties of (Z)-1-(4-bromophenyl)-3-(1-methyltetrazol-5-yl)sulfanylprop-2-en-1-one?
(Z)-1-(4-bromophenyl)-3-(1-methyltetrazol-5-yl)sulfanylprop-2-en-1-one has a molecular weight of 325.19 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-bromophenyl)-3-(1-methyltetrazol-5-yl)sulfanylprop-2-en-1-one is sourced from PubChem (CID 27089166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).