N-[(3-methylthiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine

C16H25NOS2 — CID 105017670

IUPACN-[(3-methylthiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
SMILESCCNC(c1sccc1C)C1CCOC2(CCSC2)C1
InChIInChI=1S/C16H25NOS2/c1-3-17-14(15-12(2)5-8-20-15)13-4-7-18-16(10-13)6-9-19-11-16/h5,8,13-14,17H,3-4,6-7,9-11H2,1-2H3
InChIKeyORRNJBVFGVPWDH-UHFFFAOYSA-N
MW311.52 g/mol
LogP4.01
Rot. Bonds4

About N-[(3-methylthiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine

N-[(3-methylthiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine (PubChem CID 105017670) has the molecular formula C16H25NOS2 and a molecular weight of 311.52 g/mol. Its IUPAC name is N-[(3-methylthiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-methylthiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
PubChem CID105017670
Molecular FormulaC16H25NOS2
Molecular Weight311.52 g/mol
Exact Mass311.14
IUPAC NameN-[(3-methylthiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
SMILESCCNC(c1sccc1C)C1CCOC2(CCSC2)C1
InChIInChI=1S/C16H25NOS2/c1-3-17-14(15-12(2)5-8-20-15)13-4-7-18-16(10-13)6-9-19-11-16/h5,8,13-14,17H,3-4,6-7,9-11H2,1-2H3
InChIKeyORRNJBVFGVPWDH-UHFFFAOYSA-N
XLogP4.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.52
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3-methylthiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine with MolForge

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Related Compounds

N-[(2-methyl-4-pyridinyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 106755665
N-[(2,5-dimethylpyrazol-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 105170671
N-[(2-chlorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 79908708
N-[(5-methyl-3-pyridinyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 105170790
N-[(2-chlorofuran-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 106692724
1-(3-ethylthiophen-2-yl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105017996
N-[(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methyl]ethanamine
CID 105012158
[(3-chlorothiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]hydrazine
CID 105325887
N-[(3-methoxythiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 105016929
N-[cyclopentyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 79914457
N-[(4-methylcyclohexyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 79908697
N-ethyl-2-methylsulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
CID 79914201

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylthiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine?
The IUPAC name of N-[(3-methylthiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine (CID 105017670) is N-[(3-methylthiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-methylthiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-methylthiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine is CCNC(c1sccc1C)C1CCOC2(CCSC2)C1.
What is the InChIKey of N-[(3-methylthiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine?
The InChIKey is ORRNJBVFGVPWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS2/c1-3-17-14(15-12(2)5-8-20-15)13-4-7-18-16(10-13)6-9-19-11-16/h5,8,13-14,17H,3-4,6-7,9-11H2,1-2H3.
What are the key properties of N-[(3-methylthiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine?
N-[(3-methylthiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine has a molecular weight of 311.52 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylthiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine is sourced from PubChem (CID 105017670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).