(3-ethylthiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone

C17H24O2S — CID 115787271

IUPAC(3-ethylthiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
SMILESCCc1ccsc1C(=O)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H24O2S/c1-2-13-7-11-20-16(13)15(18)14-6-10-19-17(12-14)8-4-3-5-9-17/h7,11,14H,2-6,8-10,12H2,1H3
InChIKeyNXDCIOXYHVNXKQ-UHFFFAOYSA-N
MW292.44 g/mol
LogP4.62
Rot. Bonds3

About (3-ethylthiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone

(3-ethylthiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone (PubChem CID 115787271) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is (3-ethylthiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(3-ethylthiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
PubChem CID115787271
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name(3-ethylthiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
SMILESCCc1ccsc1C(=O)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H24O2S/c1-2-13-7-11-20-16(13)15(18)14-6-10-19-17(12-14)8-4-3-5-9-17/h7,11,14H,2-6,8-10,12H2,1H3
InChIKeyNXDCIOXYHVNXKQ-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methoxythiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787276
(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784618
cyclopentyl-(3-ethylthiophen-2-yl)methanone
CID 114962290
(3-chlorothiophen-2-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
CID 115787851
1-(1-oxaspiro[5.5]undecan-4-yl)-2-phenylethanone
CID 79912329
(4-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 79912669
(4-iodophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787374
(2-methyl-1,3-thiazol-4-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 105119078
1-oxaspiro[5.5]undecane-4-carboxylic acid
CID 79904011
(3-ethyl-1-methylpyrazol-4-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 102811812
6-oxaspiro[4.5]decan-9-yl(pyridin-4-yl)methanone
CID 79912789
(4-methoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79913550

Frequently Asked Questions

What is the IUPAC name of (3-ethylthiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (3-ethylthiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone (CID 115787271) is (3-ethylthiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (3-ethylthiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (3-ethylthiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone is CCc1ccsc1C(=O)C1CCOC2(CCCCC2)C1.
What is the InChIKey of (3-ethylthiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is NXDCIOXYHVNXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S/c1-2-13-7-11-20-16(13)15(18)14-6-10-19-17(12-14)8-4-3-5-9-17/h7,11,14H,2-6,8-10,12H2,1H3.
What are the key properties of (3-ethylthiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone?
(3-ethylthiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 292.44 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylthiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 115787271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).