4-(thian-3-ylmethoxy)-1H-pyrazole

C9H14N2OS — CID 117233466

IUPAC4-(thian-3-ylmethoxy)-1H-pyrazole
SMILESc1n[nH]cc1OCC1CCCSC1
InChIInChI=1S/C9H14N2OS/c1-2-8(7-13-3-1)6-12-9-4-10-11-5-9/h4-5,8H,1-3,6-7H2,(H,10,11)
InChIKeyVOFSSCJFBQGNBW-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.93
Rot. Bonds3

About 4-(thian-3-ylmethoxy)-1H-pyrazole

4-(thian-3-ylmethoxy)-1H-pyrazole (PubChem CID 117233466) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 4-(thian-3-ylmethoxy)-1H-pyrazole.

Molecular Properties

Compound Name4-(thian-3-ylmethoxy)-1H-pyrazole
PubChem CID117233466
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name4-(thian-3-ylmethoxy)-1H-pyrazole
SMILESc1n[nH]cc1OCC1CCCSC1
InChIInChI=1S/C9H14N2OS/c1-2-8(7-13-3-1)6-12-9-4-10-11-5-9/h4-5,8H,1-3,6-7H2,(H,10,11)
InChIKeyVOFSSCJFBQGNBW-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-3-ylmethoxy)-1H-pyrazole?
The IUPAC name of 4-(thian-3-ylmethoxy)-1H-pyrazole (CID 117233466) is 4-(thian-3-ylmethoxy)-1H-pyrazole.
What is the SMILES notation for 4-(thian-3-ylmethoxy)-1H-pyrazole?
The canonical SMILES for 4-(thian-3-ylmethoxy)-1H-pyrazole is c1n[nH]cc1OCC1CCCSC1.
What is the InChIKey of 4-(thian-3-ylmethoxy)-1H-pyrazole?
The InChIKey is VOFSSCJFBQGNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-2-8(7-13-3-1)6-12-9-4-10-11-5-9/h4-5,8H,1-3,6-7H2,(H,10,11).
What are the key properties of 4-(thian-3-ylmethoxy)-1H-pyrazole?
4-(thian-3-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-3-ylmethoxy)-1H-pyrazole is sourced from PubChem (CID 117233466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).