2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-6-fluorobenzenecarbothioamide

C15H18FNO3S — CID 79901370

IUPAC2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1OC1CCOC2(CCOC2)C1
InChIInChI=1S/C15H18FNO3S/c16-11-2-1-3-12(13(11)14(17)21)20-10-4-6-19-15(8-10)5-7-18-9-15/h1-3,10H,4-9H2,(H2,17,21)
InChIKeyMWTDDBOVFBHGGX-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.18
Rot. Bonds3

About 2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-6-fluorobenzenecarbothioamide

2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-6-fluorobenzenecarbothioamide (PubChem CID 79901370) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-6-fluorobenzenecarbothioamide
PubChem CID79901370
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC Name2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1OC1CCOC2(CCOC2)C1
InChIInChI=1S/C15H18FNO3S/c16-11-2-1-3-12(13(11)14(17)21)20-10-4-6-19-15(8-10)5-7-18-9-15/h1-3,10H,4-9H2,(H2,17,21)
InChIKeyMWTDDBOVFBHGGX-UHFFFAOYSA-N
XLogP2.18
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-(2,3-dimethylphenoxy)-2,6-dioxaspiro[4.5]decane
CID 103432370
2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-N'-hydroxybenzenecarboximidamide
CID 79902453
(1S)-1-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-4-fluorophenyl]ethanamine
CID 79900742
4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-5-fluoro-2-methylaniline
CID 114415938
2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-3-fluoroaniline
CID 104831207
4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-fluorobenzoic acid
CID 107690082
1-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]propan-2-amine
CID 79908209
(1S)-1-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]propan-1-ol
CID 79899366
2-(5-oxaspiro[3.5]nonan-8-yloxy)benzenecarbothioamide
CID 79905444
9-(3-fluoro-4-methylphenoxy)-2,6-dioxaspiro[4.5]decane
CID 107171386
9-[2-(bromomethyl)-4-fluorophenoxy]-2,6-dioxaspiro[4.5]decane
CID 107699125
3-(2,6-dioxaspiro[4.5]decan-9-yloxy)-6-methylpyridin-2-amine
CID 79905053

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-6-fluorobenzenecarbothioamide (CID 79901370) is 2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-6-fluorobenzenecarbothioamide is NC(=S)c1c(F)cccc1OC1CCOC2(CCOC2)C1.
What is the InChIKey of 2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-6-fluorobenzenecarbothioamide?
The InChIKey is MWTDDBOVFBHGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c16-11-2-1-3-12(13(11)14(17)21)20-10-4-6-19-15(8-10)5-7-18-9-15/h1-3,10H,4-9H2,(H2,17,21).
What are the key properties of 2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-6-fluorobenzenecarbothioamide?
2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-6-fluorobenzenecarbothioamide has a molecular weight of 311.38 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 79901370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).