1-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-one

C5H8N4O2S — CID 22165491

IUPAC1-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-one
SMILESCn1nnnc1SCC(=O)CO
InChIInChI=1S/C5H8N4O2S/c1-9-5(6-7-8-9)12-3-4(11)2-10/h10H,2-3H2,1H3
InChIKeyFBBIIQKDMOCYJV-UHFFFAOYSA-N
MW188.21 g/mol
LogP-1.14
Rot. Bonds4

About 1-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-one

1-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-one (PubChem CID 22165491) has the molecular formula C5H8N4O2S and a molecular weight of 188.21 g/mol. Its IUPAC name is 1-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-one
PubChem CID22165491
Molecular FormulaC5H8N4O2S
Molecular Weight188.21 g/mol
Exact Mass188.04
IUPAC Name1-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-one
SMILESCn1nnnc1SCC(=O)CO
InChIInChI=1S/C5H8N4O2S/c1-9-5(6-7-8-9)12-3-4(11)2-10/h10H,2-3H2,1H3
InChIKeyFBBIIQKDMOCYJV-UHFFFAOYSA-N
XLogP-1.14
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.21
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-one?
The IUPAC name of 1-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-one (CID 22165491) is 1-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-one.
What is the SMILES notation for 1-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-one?
The canonical SMILES for 1-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-one is Cn1nnnc1SCC(=O)CO.
What is the InChIKey of 1-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-one?
The InChIKey is FBBIIQKDMOCYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O2S/c1-9-5(6-7-8-9)12-3-4(11)2-10/h10H,2-3H2,1H3.
What are the key properties of 1-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-one?
1-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-one has a molecular weight of 188.21 g/mol, XLogP of -1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-one is sourced from PubChem (CID 22165491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).