N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-3-yl)methyl]ethanamine

C16H29NOS2 — CID 105170844

IUPACN-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-3-yl)methyl]ethanamine
SMILESCCNC(C1CCSC1)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H29NOS2/c1-2-17-15(14-4-8-20-12-14)13-3-7-18-16(11-13)5-9-19-10-6-16/h13-15,17H,2-12H2,1H3
InChIKeyBIVVVSCAXHPCHQ-UHFFFAOYSA-N
MW315.55 g/mol
LogP3.41
Rot. Bonds4

About N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-3-yl)methyl]ethanamine

N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-3-yl)methyl]ethanamine (PubChem CID 105170844) has the molecular formula C16H29NOS2 and a molecular weight of 315.55 g/mol. Its IUPAC name is N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-3-yl)methyl]ethanamine
PubChem CID105170844
Molecular FormulaC16H29NOS2
Molecular Weight315.55 g/mol
Exact Mass315.17
IUPAC NameN-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-3-yl)methyl]ethanamine
SMILESCCNC(C1CCSC1)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H29NOS2/c1-2-17-15(14-4-8-20-12-14)13-3-7-18-16(11-13)5-9-19-10-6-16/h13-15,17H,2-12H2,1H3
InChIKeyBIVVVSCAXHPCHQ-UHFFFAOYSA-N
XLogP3.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.55
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methylcyclohexyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 79908697
N-[cyclopentyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 79914457
N-ethyl-2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine
CID 79914163
N-[cyclopentyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]propan-1-amine
CID 79908146
N-[1,4-dithian-2-yl(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
CID 79966614
N-ethyl-2,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
CID 105018116
N-[(4-methylthiomorpholin-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 106445285
N-[(2-methylcyclopropyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]propan-1-amine
CID 79911525
N-[(4-methylcyclohexyl)-(thiolan-3-yl)methyl]ethanamine
CID 105153759
N-[6-oxaspiro[4.5]decan-9-yl(thiolan-2-yl)methyl]ethanamine
CID 80627742
2-(ethylamino)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol
CID 79924056
N-[cyclobutyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]propan-1-amine
CID 79914136

Frequently Asked Questions

What is the IUPAC name of N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-3-yl)methyl]ethanamine?
The IUPAC name of N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-3-yl)methyl]ethanamine (CID 105170844) is N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-3-yl)methyl]ethanamine?
The canonical SMILES for N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-3-yl)methyl]ethanamine is CCNC(C1CCSC1)C1CCOC2(CCSCC2)C1.
What is the InChIKey of N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-3-yl)methyl]ethanamine?
The InChIKey is BIVVVSCAXHPCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NOS2/c1-2-17-15(14-4-8-20-12-14)13-3-7-18-16(11-13)5-9-19-10-6-16/h13-15,17H,2-12H2,1H3.
What are the key properties of N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-3-yl)methyl]ethanamine?
N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-3-yl)methyl]ethanamine has a molecular weight of 315.55 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-3-yl)methyl]ethanamine is sourced from PubChem (CID 105170844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).