1,1-bis(dibenzothiophen-4-ylsulfanyl)propan-2-yl prop-2-enoate

C30H22O2S4 — CID 146356569

IUPAC1,1-bis(dibenzothiophen-4-ylsulfanyl)propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)C(Sc1cccc2c1sc1ccccc12)Sc1cccc2c1sc1ccccc12
InChIInChI=1S/C30H22O2S4/c1-3-27(31)32-18(2)30(35-25-16-8-12-21-19-10-4-6-14-23(19)33-28(21)25)36-26-17-9-13-22-20-11-5-7-15-24(20)34-29(22)26/h3-18,30H,1H2,2H3
InChIKeyIWDSBDIFFMNXDZ-UHFFFAOYSA-N
MW542.77 g/mol
LogP9.75
Rot. Bonds7

About 1,1-bis(dibenzothiophen-4-ylsulfanyl)propan-2-yl prop-2-enoate

1,1-bis(dibenzothiophen-4-ylsulfanyl)propan-2-yl prop-2-enoate (PubChem CID 146356569) has the molecular formula C30H22O2S4 and a molecular weight of 542.77 g/mol. Its IUPAC name is 1,1-bis(dibenzothiophen-4-ylsulfanyl)propan-2-yl prop-2-enoate.

Molecular Properties

Compound Name1,1-bis(dibenzothiophen-4-ylsulfanyl)propan-2-yl prop-2-enoate
PubChem CID146356569
Molecular FormulaC30H22O2S4
Molecular Weight542.77 g/mol
Exact Mass542.05
IUPAC Name1,1-bis(dibenzothiophen-4-ylsulfanyl)propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)C(Sc1cccc2c1sc1ccccc12)Sc1cccc2c1sc1ccccc12
InChIInChI=1S/C30H22O2S4/c1-3-27(31)32-18(2)30(35-25-16-8-12-21-19-10-4-6-14-23(19)33-28(21)25)36-26-17-9-13-22-20-11-5-7-15-24(20)34-29(22)26/h3-18,30H,1H2,2H3
InChIKeyIWDSBDIFFMNXDZ-UHFFFAOYSA-N
XLogP9.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(dibenzothiophen-4-ylsulfanyl)propyl prop-2-enoate
CID 153327392
[5-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-1-yl] prop-2-enoate
CID 164944898
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
[7-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate
CID 164944909
1-phenylethyl prop-2-enoate
CID 175321764
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
5-(9-oxothioxanthen-1-yl)oxypentan-2-yl prop-2-enoate
CID 177308271
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
[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
3H-1,3-benzothiazole-2-thione;propan-2-yl prop-2-enoate
CID 175389898
4-butan-2-yldibenzothiophene
CID 59503099
[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

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(dibenzothiophen-4-ylsulfanyl)propan-2-yl prop-2-enoate?
The IUPAC name of 1,1-bis(dibenzothiophen-4-ylsulfanyl)propan-2-yl prop-2-enoate (CID 146356569) is 1,1-bis(dibenzothiophen-4-ylsulfanyl)propan-2-yl prop-2-enoate.
What is the SMILES notation for 1,1-bis(dibenzothiophen-4-ylsulfanyl)propan-2-yl prop-2-enoate?
The canonical SMILES for 1,1-bis(dibenzothiophen-4-ylsulfanyl)propan-2-yl prop-2-enoate is C=CC(=O)OC(C)C(Sc1cccc2c1sc1ccccc12)Sc1cccc2c1sc1ccccc12.
What is the InChIKey of 1,1-bis(dibenzothiophen-4-ylsulfanyl)propan-2-yl prop-2-enoate?
The InChIKey is IWDSBDIFFMNXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O2S4/c1-3-27(31)32-18(2)30(35-25-16-8-12-21-19-10-4-6-14-23(19)33-28(21)25)36-26-17-9-13-22-20-11-5-7-15-24(20)34-29(22)26/h3-18,30H,1H2,2H3.
What are the key properties of 1,1-bis(dibenzothiophen-4-ylsulfanyl)propan-2-yl prop-2-enoate?
1,1-bis(dibenzothiophen-4-ylsulfanyl)propan-2-yl prop-2-enoate has a molecular weight of 542.77 g/mol, XLogP of 9.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(dibenzothiophen-4-ylsulfanyl)propan-2-yl prop-2-enoate is sourced from PubChem (CID 146356569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).