1,1-dioxo-4-propylthian-4-ol

C8H16O3S — CID 130250291

IUPAC1,1-dioxo-4-propylthian-4-ol
SMILESCCCC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C8H16O3S/c1-2-3-8(9)4-6-12(10,11)7-5-8/h9H,2-7H2,1H3
InChIKeyOAONNVLWXOZTST-UHFFFAOYSA-N
MW192.28 g/mol
LogP0.73
Rot. Bonds2

About 1,1-dioxo-4-propylthian-4-ol

1,1-dioxo-4-propylthian-4-ol (PubChem CID 130250291) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 1,1-dioxo-4-propylthian-4-ol.

Molecular Properties

Compound Name1,1-dioxo-4-propylthian-4-ol
PubChem CID130250291
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name1,1-dioxo-4-propylthian-4-ol
SMILESCCCC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C8H16O3S/c1-2-3-8(9)4-6-12(10,11)7-5-8/h9H,2-7H2,1H3
InChIKeyOAONNVLWXOZTST-UHFFFAOYSA-N
XLogP0.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-propylthian-4-ol?
The IUPAC name of 1,1-dioxo-4-propylthian-4-ol (CID 130250291) is 1,1-dioxo-4-propylthian-4-ol.
What is the SMILES notation for 1,1-dioxo-4-propylthian-4-ol?
The canonical SMILES for 1,1-dioxo-4-propylthian-4-ol is CCCC1(O)CCS(=O)(=O)CC1.
What is the InChIKey of 1,1-dioxo-4-propylthian-4-ol?
The InChIKey is OAONNVLWXOZTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-2-3-8(9)4-6-12(10,11)7-5-8/h9H,2-7H2,1H3.
What are the key properties of 1,1-dioxo-4-propylthian-4-ol?
1,1-dioxo-4-propylthian-4-ol has a molecular weight of 192.28 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-propylthian-4-ol is sourced from PubChem (CID 130250291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).