N-[6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methyl]propan-1-amine

C16H29NOS2 — CID 80626644

IUPACN-[6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(C1CCOC2(CCSC2)C1)C1CCCS1
InChIInChI=1S/C16H29NOS2/c1-2-7-17-15(14-4-3-9-20-14)13-5-8-18-16(11-13)6-10-19-12-16/h13-15,17H,2-12H2,1H3
InChIKeyKNBKBIFBDVJGNQ-UHFFFAOYSA-N
MW315.55 g/mol
LogP3.55
Rot. Bonds5

About N-[6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methyl]propan-1-amine

N-[6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methyl]propan-1-amine (PubChem CID 80626644) has the molecular formula C16H29NOS2 and a molecular weight of 315.55 g/mol. Its IUPAC name is N-[6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methyl]propan-1-amine
PubChem CID80626644
Molecular FormulaC16H29NOS2
Molecular Weight315.55 g/mol
Exact Mass315.17
IUPAC NameN-[6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(C1CCOC2(CCSC2)C1)C1CCCS1
InChIInChI=1S/C16H29NOS2/c1-2-7-17-15(14-4-3-9-20-14)13-5-8-18-16(11-13)6-10-19-12-16/h13-15,17H,2-12H2,1H3
InChIKeyKNBKBIFBDVJGNQ-UHFFFAOYSA-N
XLogP3.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.55
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[cyclobutyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]propan-1-amine
CID 79914136
N-[1,9-dioxaspiro[5.5]undecan-4-yl(thiolan-2-yl)methyl]propan-1-amine
CID 80621542
N-[6-bicyclo[3.1.0]hexanyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]propan-1-amine
CID 105017704
N-[(3-methyloxolan-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]propan-1-amine
CID 105017744
N-[6-oxaspiro[4.5]decan-9-yl(thiolan-2-yl)methyl]ethanamine
CID 80627742
N-[cyclopentyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]propan-1-amine
CID 79908146
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-[6-oxaspiro[4.5]decan-9-yl(thian-2-yl)methyl]ethanamine
CID 80626187
N-[(2-methylcyclopropyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]propan-1-amine
CID 79911525
2-methoxy-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-N-propylpropan-1-amine
CID 79912064
2-methoxy-2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-N-propylbutan-1-amine
CID 116758127

Frequently Asked Questions

What is the IUPAC name of N-[6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methyl]propan-1-amine (CID 80626644) is N-[6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methyl]propan-1-amine is CCCNC(C1CCOC2(CCSC2)C1)C1CCCS1.
What is the InChIKey of N-[6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methyl]propan-1-amine?
The InChIKey is KNBKBIFBDVJGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NOS2/c1-2-7-17-15(14-4-3-9-20-14)13-5-8-18-16(11-13)6-10-19-12-16/h13-15,17H,2-12H2,1H3.
What are the key properties of N-[6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methyl]propan-1-amine?
N-[6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methyl]propan-1-amine has a molecular weight of 315.55 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 80626644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).