3-methoxy-1-(thian-2-yl)propan-1-one

C9H16O2S — CID 80596177

IUPAC3-methoxy-1-(thian-2-yl)propan-1-one
SMILESCOCCC(=O)C1CCCCS1
InChIInChI=1S/C9H16O2S/c1-11-6-5-8(10)9-4-2-3-7-12-9/h9H,2-7H2,1H3
InChIKeyRVUPDXPIOOMBMO-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.88
Rot. Bonds4

About 3-methoxy-1-(thian-2-yl)propan-1-one

3-methoxy-1-(thian-2-yl)propan-1-one (PubChem CID 80596177) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 3-methoxy-1-(thian-2-yl)propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-(thian-2-yl)propan-1-one
PubChem CID80596177
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name3-methoxy-1-(thian-2-yl)propan-1-one
SMILESCOCCC(=O)C1CCCCS1
InChIInChI=1S/C9H16O2S/c1-11-6-5-8(10)9-4-2-3-7-12-9/h9H,2-7H2,1H3
InChIKeyRVUPDXPIOOMBMO-UHFFFAOYSA-N
XLogP1.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-(thian-2-yl)propan-1-one?
The IUPAC name of 3-methoxy-1-(thian-2-yl)propan-1-one (CID 80596177) is 3-methoxy-1-(thian-2-yl)propan-1-one.
What is the SMILES notation for 3-methoxy-1-(thian-2-yl)propan-1-one?
The canonical SMILES for 3-methoxy-1-(thian-2-yl)propan-1-one is COCCC(=O)C1CCCCS1.
What is the InChIKey of 3-methoxy-1-(thian-2-yl)propan-1-one?
The InChIKey is RVUPDXPIOOMBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-11-6-5-8(10)9-4-2-3-7-12-9/h9H,2-7H2,1H3.
What are the key properties of 3-methoxy-1-(thian-2-yl)propan-1-one?
3-methoxy-1-(thian-2-yl)propan-1-one has a molecular weight of 188.29 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-(thian-2-yl)propan-1-one is sourced from PubChem (CID 80596177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).