(1,1-dioxothiolan-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol

C14H24O4S2 — CID 115336503

IUPAC(1,1-dioxothiolan-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
SMILESO=S1(=O)CCC(C(O)C2CCOC3(CCSCC3)C2)C1
InChIInChI=1S/C14H24O4S2/c15-13(12-2-8-20(16,17)10-12)11-1-5-18-14(9-11)3-6-19-7-4-14/h11-13,15H,1-10H2
InChIKeyASRHOCNMZAVXCO-UHFFFAOYSA-N
MW320.48 g/mol
LogP1.47
Rot. Bonds2

About (1,1-dioxothiolan-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol

(1,1-dioxothiolan-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol (PubChem CID 115336503) has the molecular formula C14H24O4S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
PubChem CID115336503
Molecular FormulaC14H24O4S2
Molecular Weight320.48 g/mol
Exact Mass320.11
IUPAC Name(1,1-dioxothiolan-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
SMILESO=S1(=O)CCC(C(O)C2CCOC3(CCSCC3)C2)C1
InChIInChI=1S/C14H24O4S2/c15-13(12-2-8-20(16,17)10-12)11-1-5-18-14(9-11)3-6-19-7-4-14/h11-13,15H,1-10H2
InChIKeyASRHOCNMZAVXCO-UHFFFAOYSA-N
XLogP1.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclobutyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 79921485
(3-methylcyclohexyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
CID 79913976
1-oxa-9-thiaspiro[5.5]undecan-4-yl(piperidin-3-yl)methanol
CID 80559224
2,2-dimethoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol
CID 79912513
1-(1,1-dioxothiolan-3-yl)-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 115336779
(1R)-2,2,2-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol
CID 113404900
cyclopropyl(1-oxaspiro[5.5]undecan-4-yl)methanol
CID 79912354
1-oxa-9-thiaspiro[5.5]undecan-4-yl(piperidin-2-yl)methanol
CID 106634585
(1-ethylcyclopentyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
CID 115823537
methyl 2-hydroxy-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)acetate
CID 79913062
2-(1,1-dioxothiolan-3-yl)-1-(5-oxaspiro[3.5]nonan-8-yl)ethanol
CID 105112720
(5,6-dimethyl-1,4-dithian-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
CID 103345120

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol?
The IUPAC name of (1,1-dioxothiolan-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol (CID 115336503) is (1,1-dioxothiolan-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol is O=S1(=O)CCC(C(O)C2CCOC3(CCSCC3)C2)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol?
The InChIKey is ASRHOCNMZAVXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4S2/c15-13(12-2-8-20(16,17)10-12)11-1-5-18-14(9-11)3-6-19-7-4-14/h11-13,15H,1-10H2.
What are the key properties of (1,1-dioxothiolan-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol?
(1,1-dioxothiolan-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol has a molecular weight of 320.48 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol is sourced from PubChem (CID 115336503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).