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

C14H18O2S2 — CID 79912888

IUPAC1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiophen-2-yl)methanone
SMILESO=C(c1cccs1)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H18O2S2/c15-13(12-2-1-7-18-12)11-3-6-16-14(10-11)4-8-17-9-5-14/h1-2,7,11H,3-6,8-10H2
InChIKeyPDHUOSPRWKKYJT-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.62
Rot. Bonds2

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

1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiophen-2-yl)methanone (PubChem CID 79912888) has the molecular formula C14H18O2S2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiophen-2-yl)methanone.

Molecular Properties

Compound Name1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiophen-2-yl)methanone
PubChem CID79912888
Molecular FormulaC14H18O2S2
Molecular Weight282.43 g/mol
Exact Mass282.07
IUPAC Name1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiophen-2-yl)methanone
SMILESO=C(c1cccs1)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H18O2S2/c15-13(12-2-1-7-18-12)11-3-6-16-14(10-11)4-8-17-9-5-14/h1-2,7,11H,3-6,8-10H2
InChIKeyPDHUOSPRWKKYJT-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79920949
(2,6-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 115788319
(4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79912433
(3,4-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 81494502
1-benzothiophen-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788238
(5-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 79921875
(5-ethylthiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788169
(2,5-dimethylfuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 115788424
(2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 106754728
(4-amino-3-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 116581898
(3-iodophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788182
(1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79922079

Frequently Asked Questions

What is the IUPAC name of 1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiophen-2-yl)methanone?
The IUPAC name of 1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiophen-2-yl)methanone (CID 79912888) is 1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiophen-2-yl)methanone.
What is the SMILES notation for 1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiophen-2-yl)methanone?
The canonical SMILES for 1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiophen-2-yl)methanone is O=C(c1cccs1)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiophen-2-yl)methanone?
The InChIKey is PDHUOSPRWKKYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S2/c15-13(12-2-1-7-18-12)11-3-6-16-14(10-11)4-8-17-9-5-14/h1-2,7,11H,3-6,8-10H2.
What are the key properties of 1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiophen-2-yl)methanone?
1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiophen-2-yl)methanone has a molecular weight of 282.43 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiophen-2-yl)methanone is sourced from PubChem (CID 79912888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).