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

C13H22O2S — CID 80595624

IUPAC3-(oxan-2-yl)-1-(thian-2-yl)propan-1-one
SMILESO=C(CCC1CCCCO1)C1CCCCS1
InChIInChI=1S/C13H22O2S/c14-12(13-6-2-4-10-16-13)8-7-11-5-1-3-9-15-11/h11,13H,1-10H2
InChIKeyQBZHPAVJVHQZDS-UHFFFAOYSA-N
MW242.38 g/mol
LogP3.19
Rot. Bonds4

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

3-(oxan-2-yl)-1-(thian-2-yl)propan-1-one (PubChem CID 80595624) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is 3-(oxan-2-yl)-1-(thian-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(oxan-2-yl)-1-(thian-2-yl)propan-1-one
PubChem CID80595624
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Name3-(oxan-2-yl)-1-(thian-2-yl)propan-1-one
SMILESO=C(CCC1CCCCO1)C1CCCCS1
InChIInChI=1S/C13H22O2S/c14-12(13-6-2-4-10-16-13)8-7-11-5-1-3-9-15-11/h11,13H,1-10H2
InChIKeyQBZHPAVJVHQZDS-UHFFFAOYSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-2-yl)-1-(thian-2-yl)propan-1-one?
The IUPAC name of 3-(oxan-2-yl)-1-(thian-2-yl)propan-1-one (CID 80595624) is 3-(oxan-2-yl)-1-(thian-2-yl)propan-1-one.
What is the SMILES notation for 3-(oxan-2-yl)-1-(thian-2-yl)propan-1-one?
The canonical SMILES for 3-(oxan-2-yl)-1-(thian-2-yl)propan-1-one is O=C(CCC1CCCCO1)C1CCCCS1.
What is the InChIKey of 3-(oxan-2-yl)-1-(thian-2-yl)propan-1-one?
The InChIKey is QBZHPAVJVHQZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S/c14-12(13-6-2-4-10-16-13)8-7-11-5-1-3-9-15-11/h11,13H,1-10H2.
What are the key properties of 3-(oxan-2-yl)-1-(thian-2-yl)propan-1-one?
3-(oxan-2-yl)-1-(thian-2-yl)propan-1-one has a molecular weight of 242.38 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-2-yl)-1-(thian-2-yl)propan-1-one is sourced from PubChem (CID 80595624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).