(3-chlorothiophen-2-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone

C13H15ClO3S — CID 115787851

IUPAC(3-chlorothiophen-2-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
SMILESO=C(c1sccc1Cl)C1CCOC2(CCOC2)C1
InChIInChI=1S/C13H15ClO3S/c14-10-2-6-18-12(10)11(15)9-1-4-17-13(7-9)3-5-16-8-13/h2,6,9H,1,3-5,7-8H2
InChIKeyQNOJOWQXFBILCS-UHFFFAOYSA-N
MW286.78 g/mol
LogP3.17
Rot. Bonds2

About (3-chlorothiophen-2-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone

(3-chlorothiophen-2-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone (PubChem CID 115787851) has the molecular formula C13H15ClO3S and a molecular weight of 286.78 g/mol. Its IUPAC name is (3-chlorothiophen-2-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone.

Molecular Properties

Compound Name(3-chlorothiophen-2-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
PubChem CID115787851
Molecular FormulaC13H15ClO3S
Molecular Weight286.78 g/mol
Exact Mass286.04
IUPAC Name(3-chlorothiophen-2-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
SMILESO=C(c1sccc1Cl)C1CCOC2(CCOC2)C1
InChIInChI=1S/C13H15ClO3S/c14-10-2-6-18-12(10)11(15)9-1-4-17-13(7-9)3-5-16-8-13/h2,6,9H,1,3-5,7-8H2
InChIKeyQNOJOWQXFBILCS-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784618
(2-chlorofuran-3-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
CID 106691187
(2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
CID 106865081
(3-ethylthiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787271
(3-methoxythiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787276
(3-chloro-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79908902
(3-chlorothiophen-2-yl)-cyclopentylmethanone
CID 80530065
2,6-dioxaspiro[4.5]decan-9-yl-(2-methylfuran-3-yl)methanone
CID 104789251
(2-chloro-6-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784651
2,6-dioxaspiro[4.5]decan-9-yl-(4-ethylthiadiazol-5-yl)methanone
CID 105119326
2-(2-chloro-4-fluorophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
CID 79908885
2,6-dioxaspiro[4.5]decan-9-yl-(6-methyl-3-pyridinyl)methanone
CID 105119165

Frequently Asked Questions

What is the IUPAC name of (3-chlorothiophen-2-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone?
The IUPAC name of (3-chlorothiophen-2-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone (CID 115787851) is (3-chlorothiophen-2-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone.
What is the SMILES notation for (3-chlorothiophen-2-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone?
The canonical SMILES for (3-chlorothiophen-2-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone is O=C(c1sccc1Cl)C1CCOC2(CCOC2)C1.
What is the InChIKey of (3-chlorothiophen-2-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone?
The InChIKey is QNOJOWQXFBILCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3S/c14-10-2-6-18-12(10)11(15)9-1-4-17-13(7-9)3-5-16-8-13/h2,6,9H,1,3-5,7-8H2.
What are the key properties of (3-chlorothiophen-2-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone?
(3-chlorothiophen-2-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone has a molecular weight of 286.78 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorothiophen-2-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone is sourced from PubChem (CID 115787851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).