(5-fluoro-2-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine

C16H22FNOS — CID 79913997

IUPAC(5-fluoro-2-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
SMILESCc1ccc(F)cc1C(N)C1CCOC2(CCSC2)C1
InChIInChI=1S/C16H22FNOS/c1-11-2-3-13(17)8-14(11)15(18)12-4-6-19-16(9-12)5-7-20-10-16/h2-3,8,12,15H,4-7,9-10,18H2,1H3
InChIKeyOIWZEYKXUWXOEY-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.44
Rot. Bonds2

About (5-fluoro-2-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine

(5-fluoro-2-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine (PubChem CID 79913997) has the molecular formula C16H22FNOS and a molecular weight of 295.42 g/mol. Its IUPAC name is (5-fluoro-2-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine.

Molecular Properties

Compound Name(5-fluoro-2-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
PubChem CID79913997
Molecular FormulaC16H22FNOS
Molecular Weight295.42 g/mol
Exact Mass295.14
IUPAC Name(5-fluoro-2-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
SMILESCc1ccc(F)cc1C(N)C1CCOC2(CCSC2)C1
InChIInChI=1S/C16H22FNOS/c1-11-2-3-13(17)8-14(11)15(18)12-4-6-19-16(9-12)5-7-20-10-16/h2-3,8,12,15H,4-7,9-10,18H2,1H3
InChIKeyOIWZEYKXUWXOEY-UHFFFAOYSA-N
XLogP3.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79909221
(3-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79914241
2-(2,4-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
CID 79909997
(3-bromo-5-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79912132
(2,5-dimethylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016729
(3,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 79912808
(2-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79914958
(3,5-difluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79908412
(4-ethoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 105017824
(2-bromo-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018090
(3-bromo-5-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 105017770
(4-methylthiadiazol-5-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 105170777

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
The IUPAC name of (5-fluoro-2-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine (CID 79913997) is (5-fluoro-2-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine.
What is the SMILES notation for (5-fluoro-2-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
The canonical SMILES for (5-fluoro-2-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine is Cc1ccc(F)cc1C(N)C1CCOC2(CCSC2)C1.
What is the InChIKey of (5-fluoro-2-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
The InChIKey is OIWZEYKXUWXOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNOS/c1-11-2-3-13(17)8-14(11)15(18)12-4-6-19-16(9-12)5-7-20-10-16/h2-3,8,12,15H,4-7,9-10,18H2,1H3.
What are the key properties of (5-fluoro-2-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
(5-fluoro-2-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine has a molecular weight of 295.42 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine is sourced from PubChem (CID 79913997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).