N-(4-methoxy-2-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine

C16H23NO2S — CID 79903734

IUPACN-(4-methoxy-2-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESCOc1ccc(NC2CCOC3(CCSC3)C2)c(C)c1
InChIInChI=1S/C16H23NO2S/c1-12-9-14(18-2)3-4-15(12)17-13-5-7-19-16(10-13)6-8-20-11-16/h3-4,9,13,17H,5-8,10-11H2,1-2H3
InChIKeyFMJFVYGJTRIHJT-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.47
Rot. Bonds3

About N-(4-methoxy-2-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine

N-(4-methoxy-2-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine (PubChem CID 79903734) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is N-(4-methoxy-2-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine.

Molecular Properties

Compound NameN-(4-methoxy-2-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
PubChem CID79903734
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC NameN-(4-methoxy-2-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESCOc1ccc(NC2CCOC3(CCSC3)C2)c(C)c1
InChIInChI=1S/C16H23NO2S/c1-12-9-14(18-2)3-4-15(12)17-13-5-7-19-16(10-13)6-8-20-11-16/h3-4,9,13,17H,5-8,10-11H2,1-2H3
InChIKeyFMJFVYGJTRIHJT-UHFFFAOYSA-N
XLogP3.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluoro-5-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897505
N-(2,4-difluorophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79898248
N-(2,4-dimethoxyphenyl)-6-oxaspiro[4.5]decan-9-amine
CID 79901606
N-(2-tert-butylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79900190
N-(4-fluoro-2-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79903933
N-(4-bromo-2-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81293067
(5R,9R)-N-[(3-methoxy-4-methylphenyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 124627329
(5R,9R)-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 129425296
N-(4-chloro-3-methoxyphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 107621556
N-(3-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897455
9-(2-bromo-4-methoxyphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 104707464
(5R,9R)-N-(2-ethylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 125138409

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The IUPAC name of N-(4-methoxy-2-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine (CID 79903734) is N-(4-methoxy-2-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine.
What is the SMILES notation for N-(4-methoxy-2-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The canonical SMILES for N-(4-methoxy-2-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine is COc1ccc(NC2CCOC3(CCSC3)C2)c(C)c1.
What is the InChIKey of N-(4-methoxy-2-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The InChIKey is FMJFVYGJTRIHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-12-9-14(18-2)3-4-15(12)17-13-5-7-19-16(10-13)6-8-20-11-16/h3-4,9,13,17H,5-8,10-11H2,1-2H3.
What are the key properties of N-(4-methoxy-2-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
N-(4-methoxy-2-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine has a molecular weight of 293.43 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine is sourced from PubChem (CID 79903734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).