S-[2-(1,2-dihydroacenaphthylen-1-yloxy)propyl] ethanethioate

C17H18O2S — CID 89342159

IUPACS-[2-(1,2-dihydroacenaphthylen-1-yloxy)propyl] ethanethioate
SMILESCC(=O)SCC(C)OC1Cc2cccc3cccc1c23
InChIInChI=1S/C17H18O2S/c1-11(10-20-12(2)18)19-16-9-14-7-3-5-13-6-4-8-15(16)17(13)14/h3-8,11,16H,9-10H2,1-2H3
InChIKeyBXHZSPWTVMQYSN-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.12
Rot. Bonds4

About S-[2-(1,2-dihydroacenaphthylen-1-yloxy)propyl] ethanethioate

S-[2-(1,2-dihydroacenaphthylen-1-yloxy)propyl] ethanethioate (PubChem CID 89342159) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is S-[2-(1,2-dihydroacenaphthylen-1-yloxy)propyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(1,2-dihydroacenaphthylen-1-yloxy)propyl] ethanethioate
PubChem CID89342159
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC NameS-[2-(1,2-dihydroacenaphthylen-1-yloxy)propyl] ethanethioate
SMILESCC(=O)SCC(C)OC1Cc2cccc3cccc1c23
InChIInChI=1S/C17H18O2S/c1-11(10-20-12(2)18)19-16-9-14-7-3-5-13-6-4-8-15(16)17(13)14/h3-8,11,16H,9-10H2,1-2H3
InChIKeyBXHZSPWTVMQYSN-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1,2-dihydroacenaphthylen-1-yl] acetate
CID 7018923
(1S)-1-hydroperoxy-1,2-dihydroacenaphthylene
CID 129383948
1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate
CID 59476774
2-(1,2-dihydroacenaphthylen-1-yloxy)ethyl-triethylazanium
CID 4245314
(2R)-3-acetylsulfanyl-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
CID 129410508
1-butan-2-yloxy-1,2-dihydroacenaphthylene;1-butan-2-yloxy-2,3-dihydro-1H-indene;9-butan-2-yloxy-9H-fluorene;1-(3-methylbutan-2-yloxy)-1,2-dihydroacenaphthylene;1-(3-methylbutan-2-yloxy)-2,3-dihydro-1H-indene;9-(3-methylbutan-2-yloxy)-9H-fluorene;1-propan-2-yloxy-1,2-dihydroacenaphthylene;1-propan-2-yloxy-2,3-dihydro-1H-indene
CID 160875056
2-(1,2-dihydroacenaphthylen-1-ylamino)-N,N-diphenylacetamide
CID 68969128
(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-naphthalen-1-ylpyrrolidine-2-carboxylic acid
CID 88747241
6-butan-2-ylnaphthalen-2-ol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene
CID 158055740
2-(1,2-dihydroacenaphthylen-1-ylamino)-N,N-diphenylacetamide;2,2,2-trifluoroacetic acid
CID 68969127
(1S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-naphthalen-1-ylpyrrolidin-1-ium-1-carboxylic acid
CID 56994326
[(1R)-1,2-dihydroacenaphthylen-1-yl]methanamine
CID 92976167

Frequently Asked Questions

What is the IUPAC name of S-[2-(1,2-dihydroacenaphthylen-1-yloxy)propyl] ethanethioate?
The IUPAC name of S-[2-(1,2-dihydroacenaphthylen-1-yloxy)propyl] ethanethioate (CID 89342159) is S-[2-(1,2-dihydroacenaphthylen-1-yloxy)propyl] ethanethioate.
What is the SMILES notation for S-[2-(1,2-dihydroacenaphthylen-1-yloxy)propyl] ethanethioate?
The canonical SMILES for S-[2-(1,2-dihydroacenaphthylen-1-yloxy)propyl] ethanethioate is CC(=O)SCC(C)OC1Cc2cccc3cccc1c23.
What is the InChIKey of S-[2-(1,2-dihydroacenaphthylen-1-yloxy)propyl] ethanethioate?
The InChIKey is BXHZSPWTVMQYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S/c1-11(10-20-12(2)18)19-16-9-14-7-3-5-13-6-4-8-15(16)17(13)14/h3-8,11,16H,9-10H2,1-2H3.
What are the key properties of S-[2-(1,2-dihydroacenaphthylen-1-yloxy)propyl] ethanethioate?
S-[2-(1,2-dihydroacenaphthylen-1-yloxy)propyl] ethanethioate has a molecular weight of 286.40 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(1,2-dihydroacenaphthylen-1-yloxy)propyl] ethanethioate is sourced from PubChem (CID 89342159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).