2-(1-methyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone

C8H13N5OS — CID 4013606

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCn1nnnc1SCC(=O)N1CCCC1
InChIInChI=1S/C8H13N5OS/c1-12-8(9-10-11-12)15-6-7(14)13-4-2-3-5-13/h2-6H2,1H3
InChIKeyPFYQMAPOYFGJAS-UHFFFAOYSA-N
MW227.29 g/mol
LogP-0.08
Rot. Bonds3

About 2-(1-methyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone

2-(1-methyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 4013606) has the molecular formula C8H13N5OS and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID4013606
Molecular FormulaC8H13N5OS
Molecular Weight227.29 g/mol
Exact Mass227.08
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCn1nnnc1SCC(=O)N1CCCC1
InChIInChI=1S/C8H13N5OS/c1-12-8(9-10-11-12)15-6-7(14)13-4-2-3-5-13/h2-6H2,1H3
InChIKeyPFYQMAPOYFGJAS-UHFFFAOYSA-N
XLogP-0.08
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone (CID 4013606) is 2-(1-methyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone is Cn1nnnc1SCC(=O)N1CCCC1.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is PFYQMAPOYFGJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5OS/c1-12-8(9-10-11-12)15-6-7(14)13-4-2-3-5-13/h2-6H2,1H3.
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
2-(1-methyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 227.29 g/mol, XLogP of -0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 4013606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).