3-(1-oxothian-3-yl)propan-1-ol

C8H16O2S — CID 91369768

IUPAC3-(1-oxothian-3-yl)propan-1-ol
SMILESO=S1CCCC(CCCO)C1
InChIInChI=1S/C8H16O2S/c9-5-1-3-8-4-2-6-11(10)7-8/h8-9H,1-7H2
InChIKeyZRDSBMFREREGGX-UHFFFAOYSA-N
MW176.28 g/mol
LogP0.92
Rot. Bonds3

About 3-(1-oxothian-3-yl)propan-1-ol

3-(1-oxothian-3-yl)propan-1-ol (PubChem CID 91369768) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 3-(1-oxothian-3-yl)propan-1-ol.

Molecular Properties

Compound Name3-(1-oxothian-3-yl)propan-1-ol
PubChem CID91369768
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name3-(1-oxothian-3-yl)propan-1-ol
SMILESO=S1CCCC(CCCO)C1
InChIInChI=1S/C8H16O2S/c9-5-1-3-8-4-2-6-11(10)7-8/h8-9H,1-7H2
InChIKeyZRDSBMFREREGGX-UHFFFAOYSA-N
XLogP0.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-oxothian-3-yl)propan-1-ol?
The IUPAC name of 3-(1-oxothian-3-yl)propan-1-ol (CID 91369768) is 3-(1-oxothian-3-yl)propan-1-ol.
What is the SMILES notation for 3-(1-oxothian-3-yl)propan-1-ol?
The canonical SMILES for 3-(1-oxothian-3-yl)propan-1-ol is O=S1CCCC(CCCO)C1.
What is the InChIKey of 3-(1-oxothian-3-yl)propan-1-ol?
The InChIKey is ZRDSBMFREREGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c9-5-1-3-8-4-2-6-11(10)7-8/h8-9H,1-7H2.
What are the key properties of 3-(1-oxothian-3-yl)propan-1-ol?
3-(1-oxothian-3-yl)propan-1-ol has a molecular weight of 176.28 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxothian-3-yl)propan-1-ol is sourced from PubChem (CID 91369768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).