1,4-dioxa-8-thiaspiro[4.5]decan-7-ol

C7H12O3S — CID 18923997

IUPAC1,4-dioxa-8-thiaspiro[4.5]decan-7-ol
SMILESOC1CC2(CCS1)OCCO2
InChIInChI=1S/C7H12O3S/c8-6-5-7(1-4-11-6)9-2-3-10-7/h6,8H,1-5H2
InChIKeyRTZDKMMGSVKTNH-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.57
Rot. Bonds

About 1,4-dioxa-8-thiaspiro[4.5]decan-7-ol

1,4-dioxa-8-thiaspiro[4.5]decan-7-ol (PubChem CID 18923997) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 1,4-dioxa-8-thiaspiro[4.5]decan-7-ol.

Molecular Properties

Compound Name1,4-dioxa-8-thiaspiro[4.5]decan-7-ol
PubChem CID18923997
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name1,4-dioxa-8-thiaspiro[4.5]decan-7-ol
SMILESOC1CC2(CCS1)OCCO2
InChIInChI=1S/C7H12O3S/c8-6-5-7(1-4-11-6)9-2-3-10-7/h6,8H,1-5H2
InChIKeyRTZDKMMGSVKTNH-UHFFFAOYSA-N
XLogP0.57
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-thiaspiro[4.5]decan-7-ol?
The IUPAC name of 1,4-dioxa-8-thiaspiro[4.5]decan-7-ol (CID 18923997) is 1,4-dioxa-8-thiaspiro[4.5]decan-7-ol.
What is the SMILES notation for 1,4-dioxa-8-thiaspiro[4.5]decan-7-ol?
The canonical SMILES for 1,4-dioxa-8-thiaspiro[4.5]decan-7-ol is OC1CC2(CCS1)OCCO2.
What is the InChIKey of 1,4-dioxa-8-thiaspiro[4.5]decan-7-ol?
The InChIKey is RTZDKMMGSVKTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c8-6-5-7(1-4-11-6)9-2-3-10-7/h6,8H,1-5H2.
What are the key properties of 1,4-dioxa-8-thiaspiro[4.5]decan-7-ol?
1,4-dioxa-8-thiaspiro[4.5]decan-7-ol has a molecular weight of 176.24 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-thiaspiro[4.5]decan-7-ol is sourced from PubChem (CID 18923997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).