1-(2,6-dioxa-9-thiatricyclo[5.3.0.03,5]deca-1(10),7-dien-4-yloxy)butan-1-ol

C11H14O4S — CID 146650963

IUPAC1-(2,6-dioxa-9-thiatricyclo[5.3.0.03,5]deca-1(10),7-dien-4-yloxy)butan-1-ol
SMILESCCCC(O)OC1C2Oc3cscc3OC21
InChIInChI=1S/C11H14O4S/c1-2-3-8(12)15-11-9-10(11)14-7-5-16-4-6(7)13-9/h4-5,8-12H,2-3H2,1H3
InChIKeyGCEDIVKHIFXOAK-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.77
Rot. Bonds4

About 1-(2,6-dioxa-9-thiatricyclo[5.3.0.03,5]deca-1(10),7-dien-4-yloxy)butan-1-ol

1-(2,6-dioxa-9-thiatricyclo[5.3.0.03,5]deca-1(10),7-dien-4-yloxy)butan-1-ol (PubChem CID 146650963) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 1-(2,6-dioxa-9-thiatricyclo[5.3.0.03,5]deca-1(10),7-dien-4-yloxy)butan-1-ol.

Molecular Properties

Compound Name1-(2,6-dioxa-9-thiatricyclo[5.3.0.03,5]deca-1(10),7-dien-4-yloxy)butan-1-ol
PubChem CID146650963
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name1-(2,6-dioxa-9-thiatricyclo[5.3.0.03,5]deca-1(10),7-dien-4-yloxy)butan-1-ol
SMILESCCCC(O)OC1C2Oc3cscc3OC21
InChIInChI=1S/C11H14O4S/c1-2-3-8(12)15-11-9-10(11)14-7-5-16-4-6(7)13-9/h4-5,8-12H,2-3H2,1H3
InChIKeyGCEDIVKHIFXOAK-UHFFFAOYSA-N
XLogP1.77
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dioxa-9-thiatricyclo[5.3.0.03,5]deca-1(10),7-dien-4-yloxy)butan-1-ol?
The IUPAC name of 1-(2,6-dioxa-9-thiatricyclo[5.3.0.03,5]deca-1(10),7-dien-4-yloxy)butan-1-ol (CID 146650963) is 1-(2,6-dioxa-9-thiatricyclo[5.3.0.03,5]deca-1(10),7-dien-4-yloxy)butan-1-ol.
What is the SMILES notation for 1-(2,6-dioxa-9-thiatricyclo[5.3.0.03,5]deca-1(10),7-dien-4-yloxy)butan-1-ol?
The canonical SMILES for 1-(2,6-dioxa-9-thiatricyclo[5.3.0.03,5]deca-1(10),7-dien-4-yloxy)butan-1-ol is CCCC(O)OC1C2Oc3cscc3OC21.
What is the InChIKey of 1-(2,6-dioxa-9-thiatricyclo[5.3.0.03,5]deca-1(10),7-dien-4-yloxy)butan-1-ol?
The InChIKey is GCEDIVKHIFXOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-2-3-8(12)15-11-9-10(11)14-7-5-16-4-6(7)13-9/h4-5,8-12H,2-3H2,1H3.
What are the key properties of 1-(2,6-dioxa-9-thiatricyclo[5.3.0.03,5]deca-1(10),7-dien-4-yloxy)butan-1-ol?
1-(2,6-dioxa-9-thiatricyclo[5.3.0.03,5]deca-1(10),7-dien-4-yloxy)butan-1-ol has a molecular weight of 242.30 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dioxa-9-thiatricyclo[5.3.0.03,5]deca-1(10),7-dien-4-yloxy)butan-1-ol is sourced from PubChem (CID 146650963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).