[3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)phenyl]methanamine

C16H23NOS2 — CID 79922948

IUPAC[3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)phenyl]methanamine
SMILESNCc1cccc(SC2CCOC3(CCSCC3)C2)c1
InChIInChI=1S/C16H23NOS2/c17-12-13-2-1-3-14(10-13)20-15-4-7-18-16(11-15)5-8-19-9-6-16/h1-3,10,15H,4-9,11-12,17H2
InChIKeyZDJUZRKNBRTHDA-UHFFFAOYSA-N
MW309.50 g/mol
LogP3.68
Rot. Bonds3

About [3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)phenyl]methanamine

[3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)phenyl]methanamine (PubChem CID 79922948) has the molecular formula C16H23NOS2 and a molecular weight of 309.50 g/mol. Its IUPAC name is [3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)phenyl]methanamine.

Molecular Properties

Compound Name[3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)phenyl]methanamine
PubChem CID79922948
Molecular FormulaC16H23NOS2
Molecular Weight309.50 g/mol
Exact Mass309.12
IUPAC Name[3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)phenyl]methanamine
SMILESNCc1cccc(SC2CCOC3(CCSCC3)C2)c1
InChIInChI=1S/C16H23NOS2/c17-12-13-2-1-3-14(10-13)20-15-4-7-18-16(11-15)5-8-19-9-6-16/h1-3,10,15H,4-9,11-12,17H2
InChIKeyZDJUZRKNBRTHDA-UHFFFAOYSA-N
XLogP3.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)phenyl]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

2-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 79906440
[3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)phenyl]methanol
CID 79922433
N-[[3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)phenyl]methyl]ethanamine
CID 79906991
1-[3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanol
CID 79922560
3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)phenol
CID 104590105
1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanone
CID 79923079
[3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine
CID 107665408
N-ethyl-1-[3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine
CID 79906727
[3-(4-ethylcyclohexyl)sulfanylphenyl]methanamine
CID 66355807
2-(3-fluorophenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine
CID 79908149
2-(3-methylphenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine
CID 79908437
2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)ethanamine
CID 79905629

Frequently Asked Questions

What is the IUPAC name of [3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)phenyl]methanamine?
The IUPAC name of [3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)phenyl]methanamine (CID 79922948) is [3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)phenyl]methanamine.
What is the SMILES notation for [3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)phenyl]methanamine?
The canonical SMILES for [3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)phenyl]methanamine is NCc1cccc(SC2CCOC3(CCSCC3)C2)c1.
What is the InChIKey of [3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)phenyl]methanamine?
The InChIKey is ZDJUZRKNBRTHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS2/c17-12-13-2-1-3-14(10-13)20-15-4-7-18-16(11-15)5-8-19-9-6-16/h1-3,10,15H,4-9,11-12,17H2.
What are the key properties of [3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)phenyl]methanamine?
[3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)phenyl]methanamine has a molecular weight of 309.50 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)phenyl]methanamine is sourced from PubChem (CID 79922948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).