1-(3-propoxythian-3-yl)ethanone

C10H18O2S — CID 83225580

IUPAC1-(3-propoxythian-3-yl)ethanone
SMILESCCCOC1(C(C)=O)CCCSC1
InChIInChI=1S/C10H18O2S/c1-3-6-12-10(9(2)11)5-4-7-13-8-10/h3-8H2,1-2H3
InChIKeyOOTCSONXDPZHNU-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.27
Rot. Bonds4

About 1-(3-propoxythian-3-yl)ethanone

1-(3-propoxythian-3-yl)ethanone (PubChem CID 83225580) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 1-(3-propoxythian-3-yl)ethanone.

Molecular Properties

Compound Name1-(3-propoxythian-3-yl)ethanone
PubChem CID83225580
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name1-(3-propoxythian-3-yl)ethanone
SMILESCCCOC1(C(C)=O)CCCSC1
InChIInChI=1S/C10H18O2S/c1-3-6-12-10(9(2)11)5-4-7-13-8-10/h3-8H2,1-2H3
InChIKeyOOTCSONXDPZHNU-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-propoxythian-3-yl)ethanone?
The IUPAC name of 1-(3-propoxythian-3-yl)ethanone (CID 83225580) is 1-(3-propoxythian-3-yl)ethanone.
What is the SMILES notation for 1-(3-propoxythian-3-yl)ethanone?
The canonical SMILES for 1-(3-propoxythian-3-yl)ethanone is CCCOC1(C(C)=O)CCCSC1.
What is the InChIKey of 1-(3-propoxythian-3-yl)ethanone?
The InChIKey is OOTCSONXDPZHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-3-6-12-10(9(2)11)5-4-7-13-8-10/h3-8H2,1-2H3.
What are the key properties of 1-(3-propoxythian-3-yl)ethanone?
1-(3-propoxythian-3-yl)ethanone has a molecular weight of 202.32 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propoxythian-3-yl)ethanone is sourced from PubChem (CID 83225580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).