2,3-bis(dibenzothiophen-4-ylsulfanyl)propyl prop-2-enoate

C30H22O2S4 — CID 153327392

IUPAC2,3-bis(dibenzothiophen-4-ylsulfanyl)propyl prop-2-enoate
SMILESC=CC(=O)OCC(CSc1cccc2c1sc1ccccc12)Sc1cccc2c1sc1ccccc12
InChIInChI=1S/C30H22O2S4/c1-2-28(31)32-17-19(34-27-16-8-12-23-21-10-4-6-14-25(21)36-30(23)27)18-33-26-15-7-11-22-20-9-3-5-13-24(20)35-29(22)26/h2-16,19H,1,17-18H2
InChIKeyIUJLDLQPJWEESQ-UHFFFAOYSA-N
MW542.77 g/mol
LogP9.40
Rot. Bonds8

About 2,3-bis(dibenzothiophen-4-ylsulfanyl)propyl prop-2-enoate

2,3-bis(dibenzothiophen-4-ylsulfanyl)propyl prop-2-enoate (PubChem CID 153327392) has the molecular formula C30H22O2S4 and a molecular weight of 542.77 g/mol. Its IUPAC name is 2,3-bis(dibenzothiophen-4-ylsulfanyl)propyl prop-2-enoate.

Molecular Properties

Compound Name2,3-bis(dibenzothiophen-4-ylsulfanyl)propyl prop-2-enoate
PubChem CID153327392
Molecular FormulaC30H22O2S4
Molecular Weight542.77 g/mol
Exact Mass542.05
IUPAC Name2,3-bis(dibenzothiophen-4-ylsulfanyl)propyl prop-2-enoate
SMILESC=CC(=O)OCC(CSc1cccc2c1sc1ccccc12)Sc1cccc2c1sc1ccccc12
InChIInChI=1S/C30H22O2S4/c1-2-28(31)32-17-19(34-27-16-8-12-23-21-10-4-6-14-25(21)36-30(23)27)18-33-26-15-7-11-22-20-9-3-5-13-24(20)35-29(22)26/h2-16,19H,1,17-18H2
InChIKeyIUJLDLQPJWEESQ-UHFFFAOYSA-N
XLogP9.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,1-bis(dibenzothiophen-4-ylsulfanyl)propan-2-yl prop-2-enoate
CID 146356569
1,3-bis(1-benzothiophen-7-ylsulfanyl)propan-2-yl prop-2-enoate;[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl] prop-2-enoate
CID 158638472
[5-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-1-yl] prop-2-enoate
CID 164944898
[7-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate
CID 164944909
2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]ethyl prop-2-enoate;[2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]-2-oxoethyl] prop-2-enoate;2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylethyl prop-2-enoate
CID 167537271
2-bromoacetyl bromide;3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propan-1-ol;[2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]-2-oxoethyl] prop-2-enoate;[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl] 2-bromoacetate;prop-2-enoic acid
CID 167587957
[3-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[6-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[4-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-2-yl] prop-2-enoate
CID 167702529
2-naphthalen-1-ylsulfanylethyl prop-2-enoate
CID 57077168
[2-[[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]carbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-[[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]carbonyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate;2-[[3-(2-dibenzothiophen-4-ylsulfanylphenyl)sulfanyl-2,2-bis[(2-dibenzothiophen-4-ylsulfanylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate
CID 167646587
2-[[2-[(3-dibenzothiophen-4-ylphenyl)carbamoyloxymethyl]-3-(3-dibenzothiophen-4-ylphenyl)sulfanyl-2-[(2-dibenzothiophen-4-ylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate
CID 176804796
(2-cyano-2-phenylethyl) prop-2-enoate
CID 67546992
5-(9-oxothioxanthen-1-yl)oxypentan-2-yl prop-2-enoate
CID 177308271

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(dibenzothiophen-4-ylsulfanyl)propyl prop-2-enoate?
The IUPAC name of 2,3-bis(dibenzothiophen-4-ylsulfanyl)propyl prop-2-enoate (CID 153327392) is 2,3-bis(dibenzothiophen-4-ylsulfanyl)propyl prop-2-enoate.
What is the SMILES notation for 2,3-bis(dibenzothiophen-4-ylsulfanyl)propyl prop-2-enoate?
The canonical SMILES for 2,3-bis(dibenzothiophen-4-ylsulfanyl)propyl prop-2-enoate is C=CC(=O)OCC(CSc1cccc2c1sc1ccccc12)Sc1cccc2c1sc1ccccc12.
What is the InChIKey of 2,3-bis(dibenzothiophen-4-ylsulfanyl)propyl prop-2-enoate?
The InChIKey is IUJLDLQPJWEESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O2S4/c1-2-28(31)32-17-19(34-27-16-8-12-23-21-10-4-6-14-25(21)36-30(23)27)18-33-26-15-7-11-22-20-9-3-5-13-24(20)35-29(22)26/h2-16,19H,1,17-18H2.
What are the key properties of 2,3-bis(dibenzothiophen-4-ylsulfanyl)propyl prop-2-enoate?
2,3-bis(dibenzothiophen-4-ylsulfanyl)propyl prop-2-enoate has a molecular weight of 542.77 g/mol, XLogP of 9.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(dibenzothiophen-4-ylsulfanyl)propyl prop-2-enoate is sourced from PubChem (CID 153327392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).