1,4-dioxa-9-thiaspiro[4.5]decane

C7H12O2S — CID 642978

IUPAC1,4-dioxa-9-thiaspiro[4.5]decane
SMILESC1CSCC2(C1)OCCO2
InChIInChI=1S/C7H12O2S/c1-2-7(6-10-5-1)8-3-4-9-7/h1-6H2
InChIKeyGOZJZFYZOHTAIE-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.26
Rot. Bonds

About 1,4-dioxa-9-thiaspiro[4.5]decane

1,4-dioxa-9-thiaspiro[4.5]decane (PubChem CID 642978) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 1,4-dioxa-9-thiaspiro[4.5]decane.

Molecular Properties

Compound Name1,4-dioxa-9-thiaspiro[4.5]decane
PubChem CID642978
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name1,4-dioxa-9-thiaspiro[4.5]decane
SMILESC1CSCC2(C1)OCCO2
InChIInChI=1S/C7H12O2S/c1-2-7(6-10-5-1)8-3-4-9-7/h1-6H2
InChIKeyGOZJZFYZOHTAIE-UHFFFAOYSA-N
XLogP1.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-Dioxa-8-thiaspiro(4.5)decane
CID 12335978
1,4-Dioxa-8lambda4-thiaspiro(4.5)decan-8-one
CID 13273782
1,4-Dioxa-7,9-dithiaspiro[4.5]decane
CID 21678320
4-Methyl-5-athyl-6.8-dioxa-3-thia-bicyclo-[3.2.1]-octan
CID 129628576
1,6-Dioxa-9-thiaspiro[4.5]decane
CID 139291519
5-Methyl-6,8-dioxa-3-thia-bicyclo(3,2,1)octane
CID 536590
4a,5-Dimethyl-6,8-dioxa-3-thia-bicyclo(3,2,1)octane
CID 537487
1,4-Dioxa-7-thiaspiro[4.4]nonane
CID 2779018
1,4-Dioxa-8-thiaspiro[4.5]decane-7-thiol
CID 12336001
1,4-Dioxa-8-thiaspiro[4,5]decan-7-ol
CID 18923997
5-Methylthio-2-pentanone ethylene ketal
CID 57117933
1,4-Dioxa-8-thiaspiro[4.5]decane-7-thiolate;gold(1+)
CID 59102050

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-9-thiaspiro[4.5]decane?
The IUPAC name of 1,4-dioxa-9-thiaspiro[4.5]decane (CID 642978) is 1,4-dioxa-9-thiaspiro[4.5]decane.
What is the SMILES notation for 1,4-dioxa-9-thiaspiro[4.5]decane?
The canonical SMILES for 1,4-dioxa-9-thiaspiro[4.5]decane is C1CSCC2(C1)OCCO2.
What is the InChIKey of 1,4-dioxa-9-thiaspiro[4.5]decane?
The InChIKey is GOZJZFYZOHTAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-2-7(6-10-5-1)8-3-4-9-7/h1-6H2.
What are the key properties of 1,4-dioxa-9-thiaspiro[4.5]decane?
1,4-dioxa-9-thiaspiro[4.5]decane has a molecular weight of 160.24 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-9-thiaspiro[4.5]decane is sourced from PubChem (CID 642978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).