N-(1-thiophen-2-ylbutyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine

C16H25NOS2 — CID 79895810

IUPACN-(1-thiophen-2-ylbutyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESCCCC(NC1CCOC2(CCSC2)C1)c1cccs1
InChIInChI=1S/C16H25NOS2/c1-2-4-14(15-5-3-9-20-15)17-13-6-8-18-16(11-13)7-10-19-12-16/h3,5,9,13-14,17H,2,4,6-8,10-12H2,1H3
InChIKeyOEZYLBUDOCBGMT-UHFFFAOYSA-N
MW311.52 g/mol
LogP4.23
Rot. Bonds5

About N-(1-thiophen-2-ylbutyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine

N-(1-thiophen-2-ylbutyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine (PubChem CID 79895810) has the molecular formula C16H25NOS2 and a molecular weight of 311.52 g/mol. Its IUPAC name is N-(1-thiophen-2-ylbutyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine.

Molecular Properties

Compound NameN-(1-thiophen-2-ylbutyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
PubChem CID79895810
Molecular FormulaC16H25NOS2
Molecular Weight311.52 g/mol
Exact Mass311.14
IUPAC NameN-(1-thiophen-2-ylbutyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESCCCC(NC1CCOC2(CCSC2)C1)c1cccs1
InChIInChI=1S/C16H25NOS2/c1-2-4-14(15-5-3-9-20-15)17-13-6-8-18-16(11-13)7-10-19-12-16/h3,5,9,13-14,17H,2,4,6-8,10-12H2,1H3
InChIKeyOEZYLBUDOCBGMT-UHFFFAOYSA-N
XLogP4.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.52
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-thiophen-2-ylbutyl)-1-oxaspiro[5.5]undecan-4-amine
CID 79898737
N-(1-thiophen-2-ylpropyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79895590
N-(1-thiophen-2-ylpropyl)-6-oxaspiro[4.5]decan-9-amine
CID 79895449
N-(4-phenylbutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79899295
N-(1-ethoxypropan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895529
N-[(1S)-1-(furan-2-yl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81400625
N-[1-(furan-2-yl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895765
(5R,9R)-N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 124739500
(5S,9R)-N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 124627004
N-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81379881
N-(2-methyl-1-thiophen-2-ylpropyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79895882
N-(1-pyridin-2-ylethyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895334

Frequently Asked Questions

What is the IUPAC name of N-(1-thiophen-2-ylbutyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The IUPAC name of N-(1-thiophen-2-ylbutyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine (CID 79895810) is N-(1-thiophen-2-ylbutyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine.
What is the SMILES notation for N-(1-thiophen-2-ylbutyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The canonical SMILES for N-(1-thiophen-2-ylbutyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine is CCCC(NC1CCOC2(CCSC2)C1)c1cccs1.
What is the InChIKey of N-(1-thiophen-2-ylbutyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The InChIKey is OEZYLBUDOCBGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS2/c1-2-4-14(15-5-3-9-20-15)17-13-6-8-18-16(11-13)7-10-19-12-16/h3,5,9,13-14,17H,2,4,6-8,10-12H2,1H3.
What are the key properties of N-(1-thiophen-2-ylbutyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
N-(1-thiophen-2-ylbutyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine has a molecular weight of 311.52 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-thiophen-2-ylbutyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine is sourced from PubChem (CID 79895810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).