(4-ethylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine

C18H27NOS — CID 106848506

IUPAC(4-ethylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
SMILESCCSc1ccc(C(N)C2CCOC3(CCCC3)C2)cc1
InChIInChI=1S/C18H27NOS/c1-2-21-16-7-5-14(6-8-16)17(19)15-9-12-20-18(13-15)10-3-4-11-18/h5-8,15,17H,2-4,9-13,19H2,1H3
InChIKeySQSXYEXCUDIDPE-UHFFFAOYSA-N
MW305.49 g/mol
LogP4.54
Rot. Bonds4

About (4-ethylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine

(4-ethylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine (PubChem CID 106848506) has the molecular formula C18H27NOS and a molecular weight of 305.49 g/mol. Its IUPAC name is (4-ethylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine.

Molecular Properties

Compound Name(4-ethylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
PubChem CID106848506
Molecular FormulaC18H27NOS
Molecular Weight305.49 g/mol
Exact Mass305.18
IUPAC Name(4-ethylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
SMILESCCSc1ccc(C(N)C2CCOC3(CCCC3)C2)cc1
InChIInChI=1S/C18H27NOS/c1-2-21-16-7-5-14(6-8-16)17(19)15-9-12-20-18(13-15)10-3-4-11-18/h5-8,15,17H,2-4,9-13,19H2,1H3
InChIKeySQSXYEXCUDIDPE-UHFFFAOYSA-N
XLogP4.54
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 79922225
1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylsulfanylphenyl)methanamine
CID 105012149
5-oxaspiro[3.5]nonan-8-yl(pyridin-4-yl)methanamine
CID 79914138
(3-chloro-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 105016187
2-(4-bromophenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanamine
CID 79912214
(3,4-dichlorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 81492336
1-(5-oxaspiro[3.5]nonan-8-yl)-2-phenylsulfanylethanamine
CID 79911685
(3-chloro-4-iodophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 103215917
(3-bromo-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010172
(3-fluoro-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79915576
(3,4-dimethoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79906909
(3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79914518

Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine?
The IUPAC name of (4-ethylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine (CID 106848506) is (4-ethylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine.
What is the SMILES notation for (4-ethylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine?
The canonical SMILES for (4-ethylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine is CCSc1ccc(C(N)C2CCOC3(CCCC3)C2)cc1.
What is the InChIKey of (4-ethylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine?
The InChIKey is SQSXYEXCUDIDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NOS/c1-2-21-16-7-5-14(6-8-16)17(19)15-9-12-20-18(13-15)10-3-4-11-18/h5-8,15,17H,2-4,9-13,19H2,1H3.
What are the key properties of (4-ethylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine?
(4-ethylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine has a molecular weight of 305.49 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine is sourced from PubChem (CID 106848506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).