(4-bromothiophen-2-yl)-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)methanone

C12H14BrNO2S2 — CID 71806923

IUPAC(4-bromothiophen-2-yl)-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1cc(Br)cs1)N1CCC2(CC1)OCCS2
InChIInChI=1S/C12H14BrNO2S2/c13-9-7-10(17-8-9)11(15)14-3-1-12(2-4-14)16-5-6-18-12/h7-8H,1-6H2
InChIKeyCUXMOFIESHCBHW-UHFFFAOYSA-N
MW348.29 g/mol
LogP3.21
Rot. Bonds1

About (4-bromothiophen-2-yl)-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)methanone

(4-bromothiophen-2-yl)-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 71806923) has the molecular formula C12H14BrNO2S2 and a molecular weight of 348.29 g/mol. Its IUPAC name is (4-bromothiophen-2-yl)-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name(4-bromothiophen-2-yl)-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID71806923
Molecular FormulaC12H14BrNO2S2
Molecular Weight348.29 g/mol
Exact Mass346.96
IUPAC Name(4-bromothiophen-2-yl)-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1cc(Br)cs1)N1CCC2(CC1)OCCS2
InChIInChI=1S/C12H14BrNO2S2/c13-9-7-10(17-8-9)11(15)14-3-1-12(2-4-14)16-5-6-18-12/h7-8H,1-6H2
InChIKeyCUXMOFIESHCBHW-UHFFFAOYSA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-2-yl)-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of (4-bromothiophen-2-yl)-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)methanone (CID 71806923) is (4-bromothiophen-2-yl)-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for (4-bromothiophen-2-yl)-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for (4-bromothiophen-2-yl)-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)methanone is O=C(c1cc(Br)cs1)N1CCC2(CC1)OCCS2.
What is the InChIKey of (4-bromothiophen-2-yl)-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is CUXMOFIESHCBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S2/c13-9-7-10(17-8-9)11(15)14-3-1-12(2-4-14)16-5-6-18-12/h7-8H,1-6H2.
What are the key properties of (4-bromothiophen-2-yl)-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)methanone?
(4-bromothiophen-2-yl)-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 348.29 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-2-yl)-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 71806923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).