(2S)-1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one

C11H11BrN4OS — CID 7365418

IUPAC(2S)-1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one
SMILESC[C@H](Sc1nnnn1C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrN4OS/c1-7(18-11-13-14-15-16(11)2)10(17)8-3-5-9(12)6-4-8/h3-7H,1-2H3/t7-/m0/s1
InChIKeySHOQFLJSWBCHGI-ZETCQYMHSA-N
MW327.21 g/mol
LogP2.34
Rot. Bonds4

About (2S)-1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one

(2S)-1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one (PubChem CID 7365418) has the molecular formula C11H11BrN4OS and a molecular weight of 327.21 g/mol. Its IUPAC name is (2S)-1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one
PubChem CID7365418
Molecular FormulaC11H11BrN4OS
Molecular Weight327.21 g/mol
Exact Mass325.98
IUPAC Name(2S)-1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one
SMILESC[C@H](Sc1nnnn1C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrN4OS/c1-7(18-11-13-14-15-16(11)2)10(17)8-3-5-9(12)6-4-8/h3-7H,1-2H3/t7-/m0/s1
InChIKeySHOQFLJSWBCHGI-ZETCQYMHSA-N
XLogP2.34
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one?
The IUPAC name of (2S)-1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one (CID 7365418) is (2S)-1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one?
The canonical SMILES for (2S)-1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one is C[C@H](Sc1nnnn1C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of (2S)-1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one?
The InChIKey is SHOQFLJSWBCHGI-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11BrN4OS/c1-7(18-11-13-14-15-16(11)2)10(17)8-3-5-9(12)6-4-8/h3-7H,1-2H3/t7-/m0/s1.
What are the key properties of (2S)-1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one?
(2S)-1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one has a molecular weight of 327.21 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one is sourced from PubChem (CID 7365418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).