1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(3-fluorophenyl)sulfanylethanamine

C16H22FNO2S — CID 79910822

IUPAC1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(3-fluorophenyl)sulfanylethanamine
SMILESNC(CSc1cccc(F)c1)C1CCOC2(CCOC2)C1
InChIInChI=1S/C16H22FNO2S/c17-13-2-1-3-14(8-13)21-10-15(18)12-4-6-20-16(9-12)5-7-19-11-16/h1-3,8,12,15H,4-7,9-11,18H2
InChIKeyCEOFKQDZWOVVQG-UHFFFAOYSA-N
MW311.42 g/mol
LogP2.83
Rot. Bonds4

About 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(3-fluorophenyl)sulfanylethanamine

1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(3-fluorophenyl)sulfanylethanamine (PubChem CID 79910822) has the molecular formula C16H22FNO2S and a molecular weight of 311.42 g/mol. Its IUPAC name is 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(3-fluorophenyl)sulfanylethanamine.

Molecular Properties

Compound Name1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(3-fluorophenyl)sulfanylethanamine
PubChem CID79910822
Molecular FormulaC16H22FNO2S
Molecular Weight311.42 g/mol
Exact Mass311.14
IUPAC Name1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(3-fluorophenyl)sulfanylethanamine
SMILESNC(CSc1cccc(F)c1)C1CCOC2(CCOC2)C1
InChIInChI=1S/C16H22FNO2S/c17-13-2-1-3-14(8-13)21-10-15(18)12-4-6-20-16(9-12)5-7-19-11-16/h1-3,8,12,15H,4-7,9-11,18H2
InChIKeyCEOFKQDZWOVVQG-UHFFFAOYSA-N
XLogP2.83
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-Fluorophenyl)sulfanyl-3-(oxan-4-yl)propan-2-amine
CID 66051725
1-(4-Fluorophenyl)sulfanyl-3-(oxan-4-yl)propan-2-amine
CID 66070151
1-(3-Fluorophenyl)sulfanyl-3-(oxan-4-yl)propan-2-amine
CID 66072514
2-(2,4-Difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
CID 79909997
1-(2,6-Dioxaspiro[4.5]decan-9-yl)-2-(2-fluorophenyl)sulfanylethanamine
CID 79910817
2-(2-Fluorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 79910818
2-(2-Fluorophenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
CID 79910819
2-(2-fluorophenyl)sulfanyl-N-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanamine
CID 79910820
2-(3-fluorophenyl)sulfanyl-N-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanamine
CID 79910821
2-(3-Fluorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 79910823
2-(3-Fluorophenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
CID 79910824
1-(2,6-Dioxaspiro[4.5]decan-9-yl)-2-(4-fluorophenyl)sulfanylethanamine
CID 79910825

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(3-fluorophenyl)sulfanylethanamine?
The IUPAC name of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(3-fluorophenyl)sulfanylethanamine (CID 79910822) is 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(3-fluorophenyl)sulfanylethanamine.
What is the SMILES notation for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(3-fluorophenyl)sulfanylethanamine?
The canonical SMILES for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(3-fluorophenyl)sulfanylethanamine is NC(CSc1cccc(F)c1)C1CCOC2(CCOC2)C1.
What is the InChIKey of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(3-fluorophenyl)sulfanylethanamine?
The InChIKey is CEOFKQDZWOVVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2S/c17-13-2-1-3-14(8-13)21-10-15(18)12-4-6-20-16(9-12)5-7-19-11-16/h1-3,8,12,15H,4-7,9-11,18H2.
What are the key properties of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(3-fluorophenyl)sulfanylethanamine?
1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(3-fluorophenyl)sulfanylethanamine has a molecular weight of 311.42 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(3-fluorophenyl)sulfanylethanamine is sourced from PubChem (CID 79910822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).