1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-4-thiophen-2-ylbutan-1-amine

C17H27NOS2 — CID 105170846

IUPAC1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-4-thiophen-2-ylbutan-1-amine
SMILESNC(CCCc1cccs1)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C17H27NOS2/c18-16(5-1-3-15-4-2-10-21-15)14-6-9-19-17(13-14)7-11-20-12-8-17/h2,4,10,14,16H,1,3,5-9,11-13,18H2
InChIKeyVQMKOVYKTFPBCX-UHFFFAOYSA-N
MW325.54 g/mol
LogP4.09
Rot. Bonds5

About 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-4-thiophen-2-ylbutan-1-amine

1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-4-thiophen-2-ylbutan-1-amine (PubChem CID 105170846) has the molecular formula C17H27NOS2 and a molecular weight of 325.54 g/mol. Its IUPAC name is 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-4-thiophen-2-ylbutan-1-amine.

Molecular Properties

Compound Name1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-4-thiophen-2-ylbutan-1-amine
PubChem CID105170846
Molecular FormulaC17H27NOS2
Molecular Weight325.54 g/mol
Exact Mass325.15
IUPAC Name1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-4-thiophen-2-ylbutan-1-amine
SMILESNC(CCCc1cccs1)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C17H27NOS2/c18-16(5-1-3-15-4-2-10-21-15)14-6-9-19-17(13-14)7-11-20-12-8-17/h2,4,10,14,16H,1,3,5-9,11-13,18H2
InChIKeyVQMKOVYKTFPBCX-UHFFFAOYSA-N
XLogP4.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(oxan-4-yl)-4-thiophen-2-ylbutan-1-amine
CID 105147200
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-pyridin-3-ylpropan-1-amine
CID 105170881
1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methyl-4-thiophen-2-ylbutan-1-amine
CID 105170350
3-cyclohexyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine
CID 105017958
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-pyridin-3-ylethanamine
CID 79914945
1-(1,9-dioxaspiro[5.5]undecan-4-yl)pentan-1-amine
CID 79911282
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
1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-thiophen-2-ylethanol
CID 79921737
(3-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018106
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-pyridin-2-ylpropan-1-amine
CID 105167578
1-(1,9-dioxaspiro[5.5]undecan-4-yl)octan-1-amine
CID 105012097

Frequently Asked Questions

What is the IUPAC name of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-4-thiophen-2-ylbutan-1-amine?
The IUPAC name of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-4-thiophen-2-ylbutan-1-amine (CID 105170846) is 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-4-thiophen-2-ylbutan-1-amine.
What is the SMILES notation for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-4-thiophen-2-ylbutan-1-amine?
The canonical SMILES for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-4-thiophen-2-ylbutan-1-amine is NC(CCCc1cccs1)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-4-thiophen-2-ylbutan-1-amine?
The InChIKey is VQMKOVYKTFPBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS2/c18-16(5-1-3-15-4-2-10-21-15)14-6-9-19-17(13-14)7-11-20-12-8-17/h2,4,10,14,16H,1,3,5-9,11-13,18H2.
What are the key properties of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-4-thiophen-2-ylbutan-1-amine?
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-4-thiophen-2-ylbutan-1-amine has a molecular weight of 325.54 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-4-thiophen-2-ylbutan-1-amine is sourced from PubChem (CID 105170846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).