2-(2-cyclohexa-1,5-dien-1-ylsulfanylethyl)-4-methoxy-2,3-dihydropyran-6-one

C14H18O3S — CID 144636042

IUPAC2-(2-cyclohexa-1,5-dien-1-ylsulfanylethyl)-4-methoxy-2,3-dihydropyran-6-one
SMILESCOC1=CC(=O)OC(CCSC2=CCCC=C2)C1
InChIInChI=1S/C14H18O3S/c1-16-12-9-11(17-14(15)10-12)7-8-18-13-5-3-2-4-6-13/h3,5-6,10-11H,2,4,7-9H2,1H3
InChIKeyOCSXSNVLPKGHAU-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.19
Rot. Bonds5

About 2-(2-cyclohexa-1,5-dien-1-ylsulfanylethyl)-4-methoxy-2,3-dihydropyran-6-one

2-(2-cyclohexa-1,5-dien-1-ylsulfanylethyl)-4-methoxy-2,3-dihydropyran-6-one (PubChem CID 144636042) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 2-(2-cyclohexa-1,5-dien-1-ylsulfanylethyl)-4-methoxy-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-(2-cyclohexa-1,5-dien-1-ylsulfanylethyl)-4-methoxy-2,3-dihydropyran-6-one
PubChem CID144636042
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name2-(2-cyclohexa-1,5-dien-1-ylsulfanylethyl)-4-methoxy-2,3-dihydropyran-6-one
SMILESCOC1=CC(=O)OC(CCSC2=CCCC=C2)C1
InChIInChI=1S/C14H18O3S/c1-16-12-9-11(17-14(15)10-12)7-8-18-13-5-3-2-4-6-13/h3,5-6,10-11H,2,4,7-9H2,1H3
InChIKeyOCSXSNVLPKGHAU-UHFFFAOYSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexa-1,5-dien-1-ylsulfanylethyl)-4-methoxy-2,3-dihydropyran-6-one?
The IUPAC name of 2-(2-cyclohexa-1,5-dien-1-ylsulfanylethyl)-4-methoxy-2,3-dihydropyran-6-one (CID 144636042) is 2-(2-cyclohexa-1,5-dien-1-ylsulfanylethyl)-4-methoxy-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-(2-cyclohexa-1,5-dien-1-ylsulfanylethyl)-4-methoxy-2,3-dihydropyran-6-one?
The canonical SMILES for 2-(2-cyclohexa-1,5-dien-1-ylsulfanylethyl)-4-methoxy-2,3-dihydropyran-6-one is COC1=CC(=O)OC(CCSC2=CCCC=C2)C1.
What is the InChIKey of 2-(2-cyclohexa-1,5-dien-1-ylsulfanylethyl)-4-methoxy-2,3-dihydropyran-6-one?
The InChIKey is OCSXSNVLPKGHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-16-12-9-11(17-14(15)10-12)7-8-18-13-5-3-2-4-6-13/h3,5-6,10-11H,2,4,7-9H2,1H3.
What are the key properties of 2-(2-cyclohexa-1,5-dien-1-ylsulfanylethyl)-4-methoxy-2,3-dihydropyran-6-one?
2-(2-cyclohexa-1,5-dien-1-ylsulfanylethyl)-4-methoxy-2,3-dihydropyran-6-one has a molecular weight of 266.36 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexa-1,5-dien-1-ylsulfanylethyl)-4-methoxy-2,3-dihydropyran-6-one is sourced from PubChem (CID 144636042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).