(2,5-dimethylfuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone

C16H22O3S — CID 115788424

IUPAC(2,5-dimethylfuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
SMILESCc1cc(C(=O)C2CCOC3(CCSCC3)C2)c(C)o1
InChIInChI=1S/C16H22O3S/c1-11-9-14(12(2)19-11)15(17)13-3-6-18-16(10-13)4-7-20-8-5-16/h9,13H,3-8,10H2,1-2H3
InChIKeyUJFCASOYAWQGMN-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.77
Rot. Bonds2

About (2,5-dimethylfuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone

(2,5-dimethylfuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone (PubChem CID 115788424) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is (2,5-dimethylfuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(2,5-dimethylfuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
PubChem CID115788424
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name(2,5-dimethylfuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
SMILESCc1cc(C(=O)C2CCOC3(CCSCC3)C2)c(C)o1
InChIInChI=1S/C16H22O3S/c1-11-9-14(12(2)19-11)15(17)13-3-6-18-16(10-13)4-7-20-8-5-16/h9,13H,3-8,10H2,1-2H3
InChIKeyUJFCASOYAWQGMN-UHFFFAOYSA-N
XLogP3.77
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.77
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
(2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788211
(3-chloro-5-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 115788360
(2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 106754728
(4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79912433
(2,6-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 115788319
(3,4-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 81494502
(3-ethyl-6-methylpyridazin-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 105119728
(2-ethyl-5-methylpyrazol-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 105119876
(2-amino-5-methoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 116602697
(2-fluoro-4-methoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 81299046
1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiophen-2-yl)methanone
CID 79912888

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylfuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (2,5-dimethylfuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone (CID 115788424) is (2,5-dimethylfuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (2,5-dimethylfuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (2,5-dimethylfuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone is Cc1cc(C(=O)C2CCOC3(CCSCC3)C2)c(C)o1.
What is the InChIKey of (2,5-dimethylfuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is UJFCASOYAWQGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-11-9-14(12(2)19-11)15(17)13-3-6-18-16(10-13)4-7-20-8-5-16/h9,13H,3-8,10H2,1-2H3.
What are the key properties of (2,5-dimethylfuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
(2,5-dimethylfuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 294.42 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylfuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 115788424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).