acenaphthylene;1-chloro-4-ethenylbenzene;4-ethenylphenol;2-sulfanylethanol

C30H29ClO2S — CID 173062567

IUPACacenaphthylene;1-chloro-4-ethenylbenzene;4-ethenylphenol;2-sulfanylethanol
SMILESC1=Cc2cccc3cccc1c23.C=Cc1ccc(Cl)cc1.C=Cc1ccc(O)cc1.OCCS
InChIInChI=1S/C12H8.C8H7Cl.C8H8O.C2H6OS/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11;2*1-2-7-3-5-8(9)6-4-7;3-1-2-4/h1-8H;2-6H,1H2;2-6,9H,1H2;3-4H,1-2H2
InChIKeyUEUHRGFBFFQDTD-UHFFFAOYSA-N
MW489.08 g/mol
LogP8.25
Rot. Bonds3

About acenaphthylene;1-chloro-4-ethenylbenzene;4-ethenylphenol;2-sulfanylethanol

acenaphthylene;1-chloro-4-ethenylbenzene;4-ethenylphenol;2-sulfanylethanol (PubChem CID 173062567) has the molecular formula C30H29ClO2S and a molecular weight of 489.08 g/mol. Its IUPAC name is acenaphthylene;1-chloro-4-ethenylbenzene;4-ethenylphenol;2-sulfanylethanol.

Molecular Properties

Compound Nameacenaphthylene;1-chloro-4-ethenylbenzene;4-ethenylphenol;2-sulfanylethanol
PubChem CID173062567
Molecular FormulaC30H29ClO2S
Molecular Weight489.08 g/mol
Exact Mass488.16
IUPAC Nameacenaphthylene;1-chloro-4-ethenylbenzene;4-ethenylphenol;2-sulfanylethanol
SMILESC1=Cc2cccc3cccc1c23.C=Cc1ccc(Cl)cc1.C=Cc1ccc(O)cc1.OCCS
InChIInChI=1S/C12H8.C8H7Cl.C8H8O.C2H6OS/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11;2*1-2-7-3-5-8(9)6-4-7;3-1-2-4/h1-8H;2-6H,1H2;2-6,9H,1H2;3-4H,1-2H2
InChIKeyUEUHRGFBFFQDTD-UHFFFAOYSA-N
XLogP8.25
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.08
LogP ≤ 58.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-chloro-4-ethenylbenzene;ethanol
CID 175389019
magnesium;1-chloro-4-ethenylbenzene;hydride
CID 173109944
acenaphthylene;benzene
CID 161131509
ethane;ethene;4-ethenylphenol
CID 178000559
4-[(E)-2-(4-chlorophenyl)ethenyl]phenol
CID 5376643
4-chlorophenol;prop-1-ene
CID 158486029
acenaphthylene;ethane
CID 54237459
1,2-bis(ethenyl)benzene;4-ethenylphenol
CID 131712069
4-chlorophenol
CID 4684
4-ethenylphenol;(4-ethenylphenyl)methanol;phosphane;vanadium
CID 158621664
4-ethenylphenol;propan-2-ol
CID 159910746
1-chloro-4-ethenylbenzene;2-ethenylphenol;1H-indene
CID 67232908

Frequently Asked Questions

What is the IUPAC name of acenaphthylene;1-chloro-4-ethenylbenzene;4-ethenylphenol;2-sulfanylethanol?
The IUPAC name of acenaphthylene;1-chloro-4-ethenylbenzene;4-ethenylphenol;2-sulfanylethanol (CID 173062567) is acenaphthylene;1-chloro-4-ethenylbenzene;4-ethenylphenol;2-sulfanylethanol.
What is the SMILES notation for acenaphthylene;1-chloro-4-ethenylbenzene;4-ethenylphenol;2-sulfanylethanol?
The canonical SMILES for acenaphthylene;1-chloro-4-ethenylbenzene;4-ethenylphenol;2-sulfanylethanol is C1=Cc2cccc3cccc1c23.C=Cc1ccc(Cl)cc1.C=Cc1ccc(O)cc1.OCCS.
What is the InChIKey of acenaphthylene;1-chloro-4-ethenylbenzene;4-ethenylphenol;2-sulfanylethanol?
The InChIKey is UEUHRGFBFFQDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8.C8H7Cl.C8H8O.C2H6OS/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11;2*1-2-7-3-5-8(9)6-4-7;3-1-2-4/h1-8H;2-6H,1H2;2-6,9H,1H2;3-4H,1-2H2.
What are the key properties of acenaphthylene;1-chloro-4-ethenylbenzene;4-ethenylphenol;2-sulfanylethanol?
acenaphthylene;1-chloro-4-ethenylbenzene;4-ethenylphenol;2-sulfanylethanol has a molecular weight of 489.08 g/mol, XLogP of 8.25, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acenaphthylene;1-chloro-4-ethenylbenzene;4-ethenylphenol;2-sulfanylethanol is sourced from PubChem (CID 173062567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).