1,4-dioxa-7,9-dithiaspiro[4.5]decan-6-ylmethanol

C7H12O3S2 — CID 134104729

IUPAC1,4-dioxa-7,9-dithiaspiro[4.5]decan-6-ylmethanol
SMILESOCC1SCSCC12OCCO2
InChIInChI=1S/C7H12O3S2/c8-3-6-7(4-11-5-12-6)9-1-2-10-7/h6,8H,1-5H2
InChIKeyHQAQKJGBCLXQPP-UHFFFAOYSA-N
MW208.30 g/mol
LogP0.53
Rot. Bonds1

About 1,4-dioxa-7,9-dithiaspiro[4.5]decan-6-ylmethanol

1,4-dioxa-7,9-dithiaspiro[4.5]decan-6-ylmethanol (PubChem CID 134104729) has the molecular formula C7H12O3S2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1,4-dioxa-7,9-dithiaspiro[4.5]decan-6-ylmethanol.

Molecular Properties

Compound Name1,4-dioxa-7,9-dithiaspiro[4.5]decan-6-ylmethanol
PubChem CID134104729
Molecular FormulaC7H12O3S2
Molecular Weight208.30 g/mol
Exact Mass208.02
IUPAC Name1,4-dioxa-7,9-dithiaspiro[4.5]decan-6-ylmethanol
SMILESOCC1SCSCC12OCCO2
InChIInChI=1S/C7H12O3S2/c8-3-6-7(4-11-5-12-6)9-1-2-10-7/h6,8H,1-5H2
InChIKeyHQAQKJGBCLXQPP-UHFFFAOYSA-N
XLogP0.53
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-dioxa-7,9-dithiaspiro[4.5]decane-6-carboxylic acid
CID 14458448
(6S,7S,8R)-6-(hydroxymethyl)-7-methoxy-1,4-dioxaspiro[4.5]decan-8-ol
CID 102463401
(3-spiro[1,3-dioxolane-2,4'-6-oxabicyclo[3.1.1]heptane]-1'-ylphenyl)methanol
CID 170028211
[(2R,4S)-2-methyl-2-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]methanol
CID 131089318
[(1'R,5'R)-spiro[1,3-dioxolane-2,3'-tricyclo[3.3.0.02,8]octane]-1'-yl]methanol
CID 11063350
(3,3-difluorothiolan-2-yl)methanol
CID 78063983
4,7-dioxaspiro[2.5]octan-8-ylmethanol
CID 54155497
acetic acid;[8-(hydroxymethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]methanol
CID 71335460
[(7R,9R)-7,9-dimethyl-1,4-dioxaspiro[4.5]decan-8-yl]methanol
CID 94037522
[(7R,8R)-7-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]methanol
CID 13089485
3-(hydroxymethyl)oxolane-2,2-diol
CID 54251958
2-[(8R,9R)-9-pent-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethanol
CID 90741490

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-7,9-dithiaspiro[4.5]decan-6-ylmethanol?
The IUPAC name of 1,4-dioxa-7,9-dithiaspiro[4.5]decan-6-ylmethanol (CID 134104729) is 1,4-dioxa-7,9-dithiaspiro[4.5]decan-6-ylmethanol.
What is the SMILES notation for 1,4-dioxa-7,9-dithiaspiro[4.5]decan-6-ylmethanol?
The canonical SMILES for 1,4-dioxa-7,9-dithiaspiro[4.5]decan-6-ylmethanol is OCC1SCSCC12OCCO2.
What is the InChIKey of 1,4-dioxa-7,9-dithiaspiro[4.5]decan-6-ylmethanol?
The InChIKey is HQAQKJGBCLXQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S2/c8-3-6-7(4-11-5-12-6)9-1-2-10-7/h6,8H,1-5H2.
What are the key properties of 1,4-dioxa-7,9-dithiaspiro[4.5]decan-6-ylmethanol?
1,4-dioxa-7,9-dithiaspiro[4.5]decan-6-ylmethanol has a molecular weight of 208.30 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-7,9-dithiaspiro[4.5]decan-6-ylmethanol is sourced from PubChem (CID 134104729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).