2-(5-oxaspiro[3.5]nonan-8-yloxy)benzenecarbothioamide

C15H19NO2S — CID 79905444

IUPAC2-(5-oxaspiro[3.5]nonan-8-yloxy)benzenecarbothioamide
SMILESNC(=S)c1ccccc1OC1CCOC2(CCC2)C1
InChIInChI=1S/C15H19NO2S/c16-14(19)12-4-1-2-5-13(12)18-11-6-9-17-15(10-11)7-3-8-15/h1-2,4-5,11H,3,6-10H2,(H2,16,19)
InChIKeyMOXONSQNYSYKAC-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.80
Rot. Bonds3

About 2-(5-oxaspiro[3.5]nonan-8-yloxy)benzenecarbothioamide

2-(5-oxaspiro[3.5]nonan-8-yloxy)benzenecarbothioamide (PubChem CID 79905444) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-(5-oxaspiro[3.5]nonan-8-yloxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-(5-oxaspiro[3.5]nonan-8-yloxy)benzenecarbothioamide
PubChem CID79905444
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name2-(5-oxaspiro[3.5]nonan-8-yloxy)benzenecarbothioamide
SMILESNC(=S)c1ccccc1OC1CCOC2(CCC2)C1
InChIInChI=1S/C15H19NO2S/c16-14(19)12-4-1-2-5-13(12)18-11-6-9-17-15(10-11)7-3-8-15/h1-2,4-5,11H,3,6-10H2,(H2,16,19)
InChIKeyMOXONSQNYSYKAC-UHFFFAOYSA-N
XLogP2.80
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-(2-bromophenoxy)-6-oxaspiro[4.5]decane
CID 79905452
2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-N'-hydroxybenzenecarboximidamide
CID 79902453
2-amino-6-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid
CID 107341466
5-fluoro-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid
CID 115297905
2-[2-(1-oxaspiro[5.5]undecan-4-yloxy)phenyl]ethanol
CID 107713039
3-(6-oxaspiro[4.5]decan-9-yloxy)pyridin-2-amine
CID 79904908
5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid
CID 79905392
4-chloro-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzenecarboximidamide
CID 114323579
4-chloro-N'-hydroxy-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzenecarboximidamide
CID 114323370
5-(5-oxaspiro[3.5]nonan-8-yloxy)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 79900755
2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79904501
1-[2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]propan-1-amine
CID 79899561

Frequently Asked Questions

What is the IUPAC name of 2-(5-oxaspiro[3.5]nonan-8-yloxy)benzenecarbothioamide?
The IUPAC name of 2-(5-oxaspiro[3.5]nonan-8-yloxy)benzenecarbothioamide (CID 79905444) is 2-(5-oxaspiro[3.5]nonan-8-yloxy)benzenecarbothioamide.
What is the SMILES notation for 2-(5-oxaspiro[3.5]nonan-8-yloxy)benzenecarbothioamide?
The canonical SMILES for 2-(5-oxaspiro[3.5]nonan-8-yloxy)benzenecarbothioamide is NC(=S)c1ccccc1OC1CCOC2(CCC2)C1.
What is the InChIKey of 2-(5-oxaspiro[3.5]nonan-8-yloxy)benzenecarbothioamide?
The InChIKey is MOXONSQNYSYKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c16-14(19)12-4-1-2-5-13(12)18-11-6-9-17-15(10-11)7-3-8-15/h1-2,4-5,11H,3,6-10H2,(H2,16,19).
What are the key properties of 2-(5-oxaspiro[3.5]nonan-8-yloxy)benzenecarbothioamide?
2-(5-oxaspiro[3.5]nonan-8-yloxy)benzenecarbothioamide has a molecular weight of 277.39 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxaspiro[3.5]nonan-8-yloxy)benzenecarbothioamide is sourced from PubChem (CID 79905444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).