1,4-oxathian-2-yl-(1-propylpyrazol-4-yl)methanol

C11H18N2O2S — CID 79962789

IUPAC1,4-oxathian-2-yl-(1-propylpyrazol-4-yl)methanol
SMILESCCCn1cc(C(O)C2CSCCO2)cn1
InChIInChI=1S/C11H18N2O2S/c1-2-3-13-7-9(6-12-13)11(14)10-8-16-5-4-15-10/h6-7,10-11,14H,2-5,8H2,1H3
InChIKeyGCBMJYSQCKBGLB-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.46
Rot. Bonds4

About 1,4-oxathian-2-yl-(1-propylpyrazol-4-yl)methanol

1,4-oxathian-2-yl-(1-propylpyrazol-4-yl)methanol (PubChem CID 79962789) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 1,4-oxathian-2-yl-(1-propylpyrazol-4-yl)methanol.

Molecular Properties

Compound Name1,4-oxathian-2-yl-(1-propylpyrazol-4-yl)methanol
PubChem CID79962789
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name1,4-oxathian-2-yl-(1-propylpyrazol-4-yl)methanol
SMILESCCCn1cc(C(O)C2CSCCO2)cn1
InChIInChI=1S/C11H18N2O2S/c1-2-3-13-7-9(6-12-13)11(14)10-8-16-5-4-15-10/h6-7,10-11,14H,2-5,8H2,1H3
InChIKeyGCBMJYSQCKBGLB-UHFFFAOYSA-N
XLogP1.46
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-oxathian-2-yl-(1-propylpyrazol-4-yl)methanol?
The IUPAC name of 1,4-oxathian-2-yl-(1-propylpyrazol-4-yl)methanol (CID 79962789) is 1,4-oxathian-2-yl-(1-propylpyrazol-4-yl)methanol.
What is the SMILES notation for 1,4-oxathian-2-yl-(1-propylpyrazol-4-yl)methanol?
The canonical SMILES for 1,4-oxathian-2-yl-(1-propylpyrazol-4-yl)methanol is CCCn1cc(C(O)C2CSCCO2)cn1.
What is the InChIKey of 1,4-oxathian-2-yl-(1-propylpyrazol-4-yl)methanol?
The InChIKey is GCBMJYSQCKBGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-2-3-13-7-9(6-12-13)11(14)10-8-16-5-4-15-10/h6-7,10-11,14H,2-5,8H2,1H3.
What are the key properties of 1,4-oxathian-2-yl-(1-propylpyrazol-4-yl)methanol?
1,4-oxathian-2-yl-(1-propylpyrazol-4-yl)methanol has a molecular weight of 242.34 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxathian-2-yl-(1-propylpyrazol-4-yl)methanol is sourced from PubChem (CID 79962789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).