4-(thian-4-ylmethoxy)-1H-pyrazole

C9H14N2OS — CID 117233419

IUPAC4-(thian-4-ylmethoxy)-1H-pyrazole
SMILESc1n[nH]cc1OCC1CCSCC1
InChIInChI=1S/C9H14N2OS/c1-3-13-4-2-8(1)7-12-9-5-10-11-6-9/h5-6,8H,1-4,7H2,(H,10,11)
InChIKeyWHZLSYNIMWHPKS-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.93
Rot. Bonds3

About 4-(thian-4-ylmethoxy)-1H-pyrazole

4-(thian-4-ylmethoxy)-1H-pyrazole (PubChem CID 117233419) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 4-(thian-4-ylmethoxy)-1H-pyrazole.

Molecular Properties

Compound Name4-(thian-4-ylmethoxy)-1H-pyrazole
PubChem CID117233419
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name4-(thian-4-ylmethoxy)-1H-pyrazole
SMILESc1n[nH]cc1OCC1CCSCC1
InChIInChI=1S/C9H14N2OS/c1-3-13-4-2-8(1)7-12-9-5-10-11-6-9/h5-6,8H,1-4,7H2,(H,10,11)
InChIKeyWHZLSYNIMWHPKS-UHFFFAOYSA-N
XLogP1.93
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(thian-4-ylmethoxy)-1H-pyrazole?
The IUPAC name of 4-(thian-4-ylmethoxy)-1H-pyrazole (CID 117233419) is 4-(thian-4-ylmethoxy)-1H-pyrazole.
What is the SMILES notation for 4-(thian-4-ylmethoxy)-1H-pyrazole?
The canonical SMILES for 4-(thian-4-ylmethoxy)-1H-pyrazole is c1n[nH]cc1OCC1CCSCC1.
What is the InChIKey of 4-(thian-4-ylmethoxy)-1H-pyrazole?
The InChIKey is WHZLSYNIMWHPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-3-13-4-2-8(1)7-12-9-5-10-11-6-9/h5-6,8H,1-4,7H2,(H,10,11).
What are the key properties of 4-(thian-4-ylmethoxy)-1H-pyrazole?
4-(thian-4-ylmethoxy)-1H-pyrazole has a molecular weight of 198.29 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thian-4-ylmethoxy)-1H-pyrazole is sourced from PubChem (CID 117233419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).