(1,1-dioxothiolan-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone

C13H20O4S2 — CID 113289668

IUPAC(1,1-dioxothiolan-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
SMILESO=C(C1CCOC2(CCSC2)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H20O4S2/c14-12(11-2-6-19(15,16)8-11)10-1-4-17-13(7-10)3-5-18-9-13/h10-11H,1-9H2
InChIKeyXCLSUJPMIPTWKQ-UHFFFAOYSA-N
MW304.43 g/mol
LogP1.29
Rot. Bonds2

About (1,1-dioxothiolan-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone

(1,1-dioxothiolan-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone (PubChem CID 113289668) has the molecular formula C13H20O4S2 and a molecular weight of 304.43 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
PubChem CID113289668
Molecular FormulaC13H20O4S2
Molecular Weight304.43 g/mol
Exact Mass304.08
IUPAC Name(1,1-dioxothiolan-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
SMILESO=C(C1CCOC2(CCSC2)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H20O4S2/c14-12(11-2-6-19(15,16)8-11)10-1-4-17-13(7-10)3-5-18-9-13/h10-11H,1-9H2
InChIKeyXCLSUJPMIPTWKQ-UHFFFAOYSA-N
XLogP1.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,2-dimethylcyclopropyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 107003974
(2-methylcyclopropyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79921070
methyl 6-oxa-2-thiaspiro[4.5]decane-9-carboxylate
CID 106942420
1,4-dithian-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79971334
cyclooctyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 80609661
cyclohexyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79913237
(1-aminocyclopropyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 116576726
(3-ethylcyclohexyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79920973
oxan-3-yl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79921446
(4-methoxypyrrolidin-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 116560737
1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-2-yl)methanone
CID 80622871
2,2,3,3-tetrafluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-one
CID 114032513

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
The IUPAC name of (1,1-dioxothiolan-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone (CID 113289668) is (1,1-dioxothiolan-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone is O=C(C1CCOC2(CCSC2)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
The InChIKey is XCLSUJPMIPTWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S2/c14-12(11-2-6-19(15,16)8-11)10-1-4-17-13(7-10)3-5-18-9-13/h10-11H,1-9H2.
What are the key properties of (1,1-dioxothiolan-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
(1,1-dioxothiolan-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone has a molecular weight of 304.43 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone is sourced from PubChem (CID 113289668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).