3-(1-methyltetrazol-5-yl)sulfanylazepan-2-one

C8H13N5OS — CID 42930234

IUPAC3-(1-methyltetrazol-5-yl)sulfanylazepan-2-one
SMILESCn1nnnc1SC1CCCCNC1=O
InChIInChI=1S/C8H13N5OS/c1-13-8(10-11-12-13)15-6-4-2-3-5-9-7(6)14/h6H,2-5H2,1H3,(H,9,14)
InChIKeyLYGHCYUMGRHFJI-UHFFFAOYSA-N
MW227.29 g/mol
LogP-0.03
Rot. Bonds2

About 3-(1-methyltetrazol-5-yl)sulfanylazepan-2-one

3-(1-methyltetrazol-5-yl)sulfanylazepan-2-one (PubChem CID 42930234) has the molecular formula C8H13N5OS and a molecular weight of 227.29 g/mol. Its IUPAC name is 3-(1-methyltetrazol-5-yl)sulfanylazepan-2-one.

Molecular Properties

Compound Name3-(1-methyltetrazol-5-yl)sulfanylazepan-2-one
PubChem CID42930234
Molecular FormulaC8H13N5OS
Molecular Weight227.29 g/mol
Exact Mass227.08
IUPAC Name3-(1-methyltetrazol-5-yl)sulfanylazepan-2-one
SMILESCn1nnnc1SC1CCCCNC1=O
InChIInChI=1S/C8H13N5OS/c1-13-8(10-11-12-13)15-6-4-2-3-5-9-7(6)14/h6H,2-5H2,1H3,(H,9,14)
InChIKeyLYGHCYUMGRHFJI-UHFFFAOYSA-N
XLogP-0.03
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyltetrazol-5-yl)sulfanylazepan-2-one?
The IUPAC name of 3-(1-methyltetrazol-5-yl)sulfanylazepan-2-one (CID 42930234) is 3-(1-methyltetrazol-5-yl)sulfanylazepan-2-one.
What is the SMILES notation for 3-(1-methyltetrazol-5-yl)sulfanylazepan-2-one?
The canonical SMILES for 3-(1-methyltetrazol-5-yl)sulfanylazepan-2-one is Cn1nnnc1SC1CCCCNC1=O.
What is the InChIKey of 3-(1-methyltetrazol-5-yl)sulfanylazepan-2-one?
The InChIKey is LYGHCYUMGRHFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5OS/c1-13-8(10-11-12-13)15-6-4-2-3-5-9-7(6)14/h6H,2-5H2,1H3,(H,9,14).
What are the key properties of 3-(1-methyltetrazol-5-yl)sulfanylazepan-2-one?
3-(1-methyltetrazol-5-yl)sulfanylazepan-2-one has a molecular weight of 227.29 g/mol, XLogP of -0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyltetrazol-5-yl)sulfanylazepan-2-one is sourced from PubChem (CID 42930234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).