4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1,1-dioxothiolan-3-ol

C9H14N2O3S2 — CID 62409192

IUPAC4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1,1-dioxothiolan-3-ol
SMILESCc1cc(SC2CS(=O)(=O)CC2O)n(C)n1
InChIInChI=1S/C9H14N2O3S2/c1-6-3-9(11(2)10-6)15-8-5-16(13,14)4-7(8)12/h3,7-8,12H,4-5H2,1-2H3
InChIKeyZGTLWPVRVBNBQJ-UHFFFAOYSA-N
MW262.36 g/mol
LogP-0.02
Rot. Bonds2

About 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1,1-dioxothiolan-3-ol

4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1,1-dioxothiolan-3-ol (PubChem CID 62409192) has the molecular formula C9H14N2O3S2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1,1-dioxothiolan-3-ol
PubChem CID62409192
Molecular FormulaC9H14N2O3S2
Molecular Weight262.36 g/mol
Exact Mass262.04
IUPAC Name4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1,1-dioxothiolan-3-ol
SMILESCc1cc(SC2CS(=O)(=O)CC2O)n(C)n1
InChIInChI=1S/C9H14N2O3S2/c1-6-3-9(11(2)10-6)15-8-5-16(13,14)4-7(8)12/h3,7-8,12H,4-5H2,1-2H3
InChIKeyZGTLWPVRVBNBQJ-UHFFFAOYSA-N
XLogP-0.02
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1,1-dioxothiolan-3-ol (CID 62409192) is 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1,1-dioxothiolan-3-ol is Cc1cc(SC2CS(=O)(=O)CC2O)n(C)n1.
What is the InChIKey of 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1,1-dioxothiolan-3-ol?
The InChIKey is ZGTLWPVRVBNBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S2/c1-6-3-9(11(2)10-6)15-8-5-16(13,14)4-7(8)12/h3,7-8,12H,4-5H2,1-2H3.
What are the key properties of 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1,1-dioxothiolan-3-ol?
4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1,1-dioxothiolan-3-ol has a molecular weight of 262.36 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 62409192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).