2-sulfanyl-1,3,8-triazaspiro[4.5]decan-4-one

C7H13N3OS — CID 175854688

IUPAC2-sulfanyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NC(S)NC12CCNCC2
InChIInChI=1S/C7H13N3OS/c11-5-7(10-6(12)9-5)1-3-8-4-2-7/h6,8,10,12H,1-4H2,(H,9,11)
InChIKeyFMVWEBQSYDENND-UHFFFAOYSA-N
MW187.27 g/mol
LogP-0.96
Rot. Bonds

About 2-sulfanyl-1,3,8-triazaspiro[4.5]decan-4-one

2-sulfanyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 175854688) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is 2-sulfanyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name2-sulfanyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID175854688
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name2-sulfanyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NC(S)NC12CCNCC2
InChIInChI=1S/C7H13N3OS/c11-5-7(10-6(12)9-5)1-3-8-4-2-7/h6,8,10,12H,1-4H2,(H,9,11)
InChIKeyFMVWEBQSYDENND-UHFFFAOYSA-N
XLogP-0.96
TPSA53.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 2-sulfanyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 175854688) is 2-sulfanyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 2-sulfanyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 2-sulfanyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NC(S)NC12CCNCC2.
What is the InChIKey of 2-sulfanyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is FMVWEBQSYDENND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS/c11-5-7(10-6(12)9-5)1-3-8-4-2-7/h6,8,10,12H,1-4H2,(H,9,11).
What are the key properties of 2-sulfanyl-1,3,8-triazaspiro[4.5]decan-4-one?
2-sulfanyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 187.27 g/mol, XLogP of -0.96, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 175854688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).