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

C16H23NOS — CID 79914241

IUPAC(3-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
SMILESCc1cccc(C(N)C2CCOC3(CCSC3)C2)c1
InChIInChI=1S/C16H23NOS/c1-12-3-2-4-13(9-12)15(17)14-5-7-18-16(10-14)6-8-19-11-16/h2-4,9,14-15H,5-8,10-11,17H2,1H3
InChIKeyPKKDDLAAZJVUCA-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.30
Rot. Bonds2

About (3-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine

(3-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine (PubChem CID 79914241) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is (3-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine.

Molecular Properties

Compound Name(3-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
PubChem CID79914241
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name(3-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
SMILESCc1cccc(C(N)C2CCOC3(CCSC3)C2)c1
InChIInChI=1S/C16H23NOS/c1-12-3-2-4-13(9-12)15(17)14-5-7-18-16(10-14)6-8-19-11-16/h2-4,9,14-15H,5-8,10-11,17H2,1H3
InChIKeyPKKDDLAAZJVUCA-UHFFFAOYSA-N
XLogP3.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79914518
N-methyl-1-(3-methylphenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79914625
(3-ethoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79906907
(3-bromo-5-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 105017770
(2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 106755669
(4-ethoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 105017824
(4-bromo-3-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018094
2-(3-methylphenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine
CID 79908437
(5-fluoro-2-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79913997
(2-bromo-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018090
(3-bromo-5-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79912132
(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 (3-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
The IUPAC name of (3-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine (CID 79914241) is (3-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine.
What is the SMILES notation for (3-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
The canonical SMILES for (3-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine is Cc1cccc(C(N)C2CCOC3(CCSC3)C2)c1.
What is the InChIKey of (3-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
The InChIKey is PKKDDLAAZJVUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-12-3-2-4-13(9-12)15(17)14-5-7-18-16(10-14)6-8-19-11-16/h2-4,9,14-15H,5-8,10-11,17H2,1H3.
What are the key properties of (3-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
(3-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine has a molecular weight of 277.43 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine is sourced from PubChem (CID 79914241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).