2-(3-fluorophenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine

C16H22FNOS2 — CID 79910824

IUPAC2-(3-fluorophenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
SMILESNC(CSc1cccc(F)c1)C1CCOC2(CCSC2)C1
InChIInChI=1S/C16H22FNOS2/c17-13-2-1-3-14(8-13)21-10-15(18)12-4-6-19-16(9-12)5-7-20-11-16/h1-3,8,12,15H,4-7,9-11,18H2
InChIKeyCSIUGKWBYPIFSR-UHFFFAOYSA-N
MW327.49 g/mol
LogP3.55
Rot. Bonds4

About 2-(3-fluorophenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine

2-(3-fluorophenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine (PubChem CID 79910824) has the molecular formula C16H22FNOS2 and a molecular weight of 327.49 g/mol. Its IUPAC name is 2-(3-fluorophenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine.

Molecular Properties

Compound Name2-(3-fluorophenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
PubChem CID79910824
Molecular FormulaC16H22FNOS2
Molecular Weight327.49 g/mol
Exact Mass327.11
IUPAC Name2-(3-fluorophenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
SMILESNC(CSc1cccc(F)c1)C1CCOC2(CCSC2)C1
InChIInChI=1S/C16H22FNOS2/c17-13-2-1-3-14(8-13)21-10-15(18)12-4-6-19-16(9-12)5-7-20-11-16/h1-3,8,12,15H,4-7,9-11,18H2
InChIKeyCSIUGKWBYPIFSR-UHFFFAOYSA-N
XLogP3.55
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine?
The IUPAC name of 2-(3-fluorophenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine (CID 79910824) is 2-(3-fluorophenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine.
What is the SMILES notation for 2-(3-fluorophenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine?
The canonical SMILES for 2-(3-fluorophenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine is NC(CSc1cccc(F)c1)C1CCOC2(CCSC2)C1.
What is the InChIKey of 2-(3-fluorophenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine?
The InChIKey is CSIUGKWBYPIFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNOS2/c17-13-2-1-3-14(8-13)21-10-15(18)12-4-6-19-16(9-12)5-7-20-11-16/h1-3,8,12,15H,4-7,9-11,18H2.
What are the key properties of 2-(3-fluorophenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine?
2-(3-fluorophenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine has a molecular weight of 327.49 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine is sourced from PubChem (CID 79910824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).