S-[2-[1-[2,6-dibromo-4-[3,5-dibromo-4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethoxy]phenyl]sulfanylphenoxy]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate

C28H30Br4O4S5 — CID 139719418

IUPACS-[2-[1-[2,6-dibromo-4-[3,5-dibromo-4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethoxy]phenyl]sulfanylphenoxy]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCSC(C)Oc1c(Br)cc(Sc2cc(Br)c(OC(C)SCCSC(=O)C(=C)C)c(Br)c2)cc1Br
InChIInChI=1S/C28H30Br4O4S5/c1-15(2)27(33)39-9-7-37-17(5)35-25-21(29)11-19(12-22(25)30)41-20-13-23(31)26(24(32)14-20)36-18(6)38-8-10-40-28(34)16(3)4/h11-14,17-18H,1,3,7-10H2,2,4-6H3
InChIKeyWDCVUJJNAMYTQY-UHFFFAOYSA-N
MW910.49 g/mol
LogP11.48
Rot. Bonds16

About S-[2-[1-[2,6-dibromo-4-[3,5-dibromo-4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethoxy]phenyl]sulfanylphenoxy]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate

S-[2-[1-[2,6-dibromo-4-[3,5-dibromo-4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethoxy]phenyl]sulfanylphenoxy]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate (PubChem CID 139719418) has the molecular formula C28H30Br4O4S5 and a molecular weight of 910.49 g/mol. Its IUPAC name is S-[2-[1-[2,6-dibromo-4-[3,5-dibromo-4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethoxy]phenyl]sulfanylphenoxy]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-[2-[1-[2,6-dibromo-4-[3,5-dibromo-4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethoxy]phenyl]sulfanylphenoxy]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate
PubChem CID139719418
Molecular FormulaC28H30Br4O4S5
Molecular Weight910.49 g/mol
Exact Mass905.75
IUPAC NameS-[2-[1-[2,6-dibromo-4-[3,5-dibromo-4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethoxy]phenyl]sulfanylphenoxy]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCSC(C)Oc1c(Br)cc(Sc2cc(Br)c(OC(C)SCCSC(=O)C(=C)C)c(Br)c2)cc1Br
InChIInChI=1S/C28H30Br4O4S5/c1-15(2)27(33)39-9-7-37-17(5)35-25-21(29)11-19(12-22(25)30)41-20-13-23(31)26(24(32)14-20)36-18(6)38-8-10-40-28(34)16(3)4/h11-14,17-18H,1,3,7-10H2,2,4-6H3
InChIKeyWDCVUJJNAMYTQY-UHFFFAOYSA-N
XLogP11.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.49
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[1-[2,6-dibromo-4-[3,5-dibromo-4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethoxy]phenyl]sulfanylphenoxy]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate?
The IUPAC name of S-[2-[1-[2,6-dibromo-4-[3,5-dibromo-4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethoxy]phenyl]sulfanylphenoxy]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate (CID 139719418) is S-[2-[1-[2,6-dibromo-4-[3,5-dibromo-4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethoxy]phenyl]sulfanylphenoxy]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate.
What is the SMILES notation for S-[2-[1-[2,6-dibromo-4-[3,5-dibromo-4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethoxy]phenyl]sulfanylphenoxy]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate?
The canonical SMILES for S-[2-[1-[2,6-dibromo-4-[3,5-dibromo-4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethoxy]phenyl]sulfanylphenoxy]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate is C=C(C)C(=O)SCCSC(C)Oc1c(Br)cc(Sc2cc(Br)c(OC(C)SCCSC(=O)C(=C)C)c(Br)c2)cc1Br.
What is the InChIKey of S-[2-[1-[2,6-dibromo-4-[3,5-dibromo-4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethoxy]phenyl]sulfanylphenoxy]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate?
The InChIKey is WDCVUJJNAMYTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Br4O4S5/c1-15(2)27(33)39-9-7-37-17(5)35-25-21(29)11-19(12-22(25)30)41-20-13-23(31)26(24(32)14-20)36-18(6)38-8-10-40-28(34)16(3)4/h11-14,17-18H,1,3,7-10H2,2,4-6H3.
What are the key properties of S-[2-[1-[2,6-dibromo-4-[3,5-dibromo-4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethoxy]phenyl]sulfanylphenoxy]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate?
S-[2-[1-[2,6-dibromo-4-[3,5-dibromo-4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethoxy]phenyl]sulfanylphenoxy]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate has a molecular weight of 910.49 g/mol, XLogP of 11.48, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[1-[2,6-dibromo-4-[3,5-dibromo-4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethoxy]phenyl]sulfanylphenoxy]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 139719418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).