1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylsulfanylphenyl)methanamine

C17H25NO2S — CID 105012149

IUPAC1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylsulfanylphenyl)methanamine
SMILESCSc1ccc(C(N)C2CCOC3(CCOCC3)C2)cc1
InChIInChI=1S/C17H25NO2S/c1-21-15-4-2-13(3-5-15)16(18)14-6-9-20-17(12-14)7-10-19-11-8-17/h2-5,14,16H,6-12,18H2,1H3
InChIKeyPQRSTHLOZXBNLE-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.38
Rot. Bonds3

About 1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylsulfanylphenyl)methanamine

1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylsulfanylphenyl)methanamine (PubChem CID 105012149) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylsulfanylphenyl)methanamine.

Molecular Properties

Compound Name1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylsulfanylphenyl)methanamine
PubChem CID105012149
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylsulfanylphenyl)methanamine
SMILESCSc1ccc(C(N)C2CCOC3(CCOCC3)C2)cc1
InChIInChI=1S/C17H25NO2S/c1-21-15-4-2-13(3-5-15)16(18)14-6-9-20-17(12-14)7-10-19-11-8-17/h2-5,14,16H,6-12,18H2,1H3
InChIKeyPQRSTHLOZXBNLE-UHFFFAOYSA-N
XLogP3.38
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 106848506
[2,6-dioxaspiro[4.5]decan-9-yl-(4-methylsulfanylphenyl)methyl]hydrazine
CID 105325620
(4-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 79922225
(2,6-dimethyl-3-pyridinyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine
CID 105167540
2,6-dioxaspiro[4.5]decan-9-yl-(4-fluoro-3-methoxyphenyl)methanamine
CID 105017002
5-oxaspiro[3.5]nonan-8-yl(pyridin-4-yl)methanamine
CID 79914138
(3-fluoro-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79915576
(4-bromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 79900364
(2,6-dimethyl-4-pyridinyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanamine
CID 107503040
(S)-cyclopentyl-(4-methylsulfanylphenyl)methanamine
CID 96672435
(4-methylsulfanylphenyl)-(oxan-4-yl)methanol
CID 115797647
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-propan-2-ylsulfanylethanamine
CID 79911677

Frequently Asked Questions

What is the IUPAC name of 1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylsulfanylphenyl)methanamine?
The IUPAC name of 1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylsulfanylphenyl)methanamine (CID 105012149) is 1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylsulfanylphenyl)methanamine.
What is the SMILES notation for 1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylsulfanylphenyl)methanamine?
The canonical SMILES for 1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylsulfanylphenyl)methanamine is CSc1ccc(C(N)C2CCOC3(CCOCC3)C2)cc1.
What is the InChIKey of 1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylsulfanylphenyl)methanamine?
The InChIKey is PQRSTHLOZXBNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-21-15-4-2-13(3-5-15)16(18)14-6-9-20-17(12-14)7-10-19-11-8-17/h2-5,14,16H,6-12,18H2,1H3.
What are the key properties of 1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylsulfanylphenyl)methanamine?
1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylsulfanylphenyl)methanamine has a molecular weight of 307.46 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylsulfanylphenyl)methanamine is sourced from PubChem (CID 105012149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).