1-oxa-4-thiaspiro[5.5]undecane

C9H16OS — CID 118210614

IUPAC1-oxa-4-thiaspiro[5.5]undecane
SMILESC1CCC2(CC1)CSCCO2
InChIInChI=1S/C9H16OS/c1-2-4-9(5-3-1)8-11-7-6-10-9/h1-8H2
InChIKeyPQLROZHLTIODMZ-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.45
Rot. Bonds

About 1-oxa-4-thiaspiro[5.5]undecane

1-oxa-4-thiaspiro[5.5]undecane (PubChem CID 118210614) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 1-oxa-4-thiaspiro[5.5]undecane.

Molecular Properties

Compound Name1-oxa-4-thiaspiro[5.5]undecane
PubChem CID118210614
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name1-oxa-4-thiaspiro[5.5]undecane
SMILESC1CCC2(CC1)CSCCO2
InChIInChI=1S/C9H16OS/c1-2-4-9(5-3-1)8-11-7-6-10-9/h1-8H2
InChIKeyPQLROZHLTIODMZ-UHFFFAOYSA-N
XLogP2.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-But-2-ynoxycyclohexyl)-1,3-dithiane
CID 12166410
2-Cyclohexyl-1,3-oxathiane
CID 19349491
2-Cyclohexyl-1,4-oxathiane
CID 19349500
2-[11-(1-Ethylcyclohexyl)sulfanylundecyl]oxane
CID 23326728
2-[8-(1-Butylcyclohexyl)sulfanyloctyl]oxane
CID 23326753
3-Cyclohexyl-1,4-oxathiane
CID 53964600
2-Cyclohexyl-4-methyl-1,3-oxathiane
CID 59309454
2,4-Dimethyl-4-propyl-1,3-oxathiane
CID 69102662
9-Oxa-1-thiaspiro[5.5]undecane
CID 82411753
1-Oxa-8-thiaspiro[5.5]undecane
CID 112489528
8-Oxa-1-thiaspiro[5.5]undecane
CID 112489529
1-Oxa-9-thiaspiro[4.5]decane
CID 118209610

Frequently Asked Questions

What is the IUPAC name of 1-oxa-4-thiaspiro[5.5]undecane?
The IUPAC name of 1-oxa-4-thiaspiro[5.5]undecane (CID 118210614) is 1-oxa-4-thiaspiro[5.5]undecane.
What is the SMILES notation for 1-oxa-4-thiaspiro[5.5]undecane?
The canonical SMILES for 1-oxa-4-thiaspiro[5.5]undecane is C1CCC2(CC1)CSCCO2.
What is the InChIKey of 1-oxa-4-thiaspiro[5.5]undecane?
The InChIKey is PQLROZHLTIODMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-2-4-9(5-3-1)8-11-7-6-10-9/h1-8H2.
What are the key properties of 1-oxa-4-thiaspiro[5.5]undecane?
1-oxa-4-thiaspiro[5.5]undecane has a molecular weight of 172.29 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-4-thiaspiro[5.5]undecane is sourced from PubChem (CID 118210614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).