S-[2-(10b,10c-dihydropyren-1-yl)-2-oxoethyl] ethanethioate

C20H16O2S — CID 59359670

IUPACS-[2-(10b,10c-dihydropyren-1-yl)-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)C1=C2C=CC3=CC=CC4=CC=C(C=C1)C2C34
InChIInChI=1S/C20H16O2S/c1-12(21)23-11-18(22)16-9-7-15-6-5-13-3-2-4-14-8-10-17(16)20(15)19(13)14/h2-10,19-20H,11H2,1H3
InChIKeyNNKQJKIGIWDNDM-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.87
Rot. Bonds3

About S-[2-(10b,10c-dihydropyren-1-yl)-2-oxoethyl] ethanethioate

S-[2-(10b,10c-dihydropyren-1-yl)-2-oxoethyl] ethanethioate (PubChem CID 59359670) has the molecular formula C20H16O2S and a molecular weight of 320.41 g/mol. Its IUPAC name is S-[2-(10b,10c-dihydropyren-1-yl)-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(10b,10c-dihydropyren-1-yl)-2-oxoethyl] ethanethioate
PubChem CID59359670
Molecular FormulaC20H16O2S
Molecular Weight320.41 g/mol
Exact Mass320.09
IUPAC NameS-[2-(10b,10c-dihydropyren-1-yl)-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)C1=C2C=CC3=CC=CC4=CC=C(C=C1)C2C34
InChIInChI=1S/C20H16O2S/c1-12(21)23-11-18(22)16-9-7-15-6-5-13-3-2-4-14-8-10-17(16)20(15)19(13)14/h2-10,19-20H,11H2,1H3
InChIKeyNNKQJKIGIWDNDM-UHFFFAOYSA-N
XLogP3.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-(10b,10c-dihydropyren-1-yl)-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-(10b,10c-dihydropyren-1-yl)-2-oxoethyl] ethanethioate (CID 59359670) is S-[2-(10b,10c-dihydropyren-1-yl)-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-(10b,10c-dihydropyren-1-yl)-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-(10b,10c-dihydropyren-1-yl)-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)C1=C2C=CC3=CC=CC4=CC=C(C=C1)C2C34.
What is the InChIKey of S-[2-(10b,10c-dihydropyren-1-yl)-2-oxoethyl] ethanethioate?
The InChIKey is NNKQJKIGIWDNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O2S/c1-12(21)23-11-18(22)16-9-7-15-6-5-13-3-2-4-14-8-10-17(16)20(15)19(13)14/h2-10,19-20H,11H2,1H3.
What are the key properties of S-[2-(10b,10c-dihydropyren-1-yl)-2-oxoethyl] ethanethioate?
S-[2-(10b,10c-dihydropyren-1-yl)-2-oxoethyl] ethanethioate has a molecular weight of 320.41 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(10b,10c-dihydropyren-1-yl)-2-oxoethyl] ethanethioate is sourced from PubChem (CID 59359670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).