2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone

C18H16N4O2S — CID 38841877

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone
SMILESO=C(CSc1nnnn1C1CC1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H16N4O2S/c23-17(12-25-18-19-20-21-22(18)14-8-9-14)13-6-10-16(11-7-13)24-15-4-2-1-3-5-15/h1-7,10-11,14H,8-9,12H2
InChIKeyRIRQTWYQWXHRPH-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.78
Rot. Bonds7

About 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone (PubChem CID 38841877) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone
PubChem CID38841877
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone
SMILESO=C(CSc1nnnn1C1CC1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H16N4O2S/c23-17(12-25-18-19-20-21-22(18)14-8-9-14)13-6-10-16(11-7-13)24-15-4-2-1-3-5-15/h1-7,10-11,14H,8-9,12H2
InChIKeyRIRQTWYQWXHRPH-UHFFFAOYSA-N
XLogP3.78
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone (CID 38841877) is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone is O=C(CSc1nnnn1C1CC1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone?
The InChIKey is RIRQTWYQWXHRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c23-17(12-25-18-19-20-21-22(18)14-8-9-14)13-6-10-16(11-7-13)24-15-4-2-1-3-5-15/h1-7,10-11,14H,8-9,12H2.
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone?
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone has a molecular weight of 352.42 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone is sourced from PubChem (CID 38841877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).