4-[4-[4-[4-(2-methylprop-2-enoyloxy)butylsulfanyl]phenyl]sulfanylphenyl]sulfanylbutyl 2-methylprop-2-enoate

C28H34O4S3 — CID 21014733

IUPAC4-[4-[4-[4-(2-methylprop-2-enoyloxy)butylsulfanyl]phenyl]sulfanylphenyl]sulfanylbutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCSc1ccc(Sc2ccc(SCCCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C28H34O4S3/c1-21(2)27(29)31-17-5-7-19-33-23-9-13-25(14-10-23)35-26-15-11-24(12-16-26)34-20-8-6-18-32-28(30)22(3)4/h9-16H,1,3,5-8,17-20H2,2,4H3
InChIKeyJBVMTMIGLNBWGL-UHFFFAOYSA-N
MW530.78 g/mol
LogP7.82
Rot. Bonds16

About 4-[4-[4-[4-(2-methylprop-2-enoyloxy)butylsulfanyl]phenyl]sulfanylphenyl]sulfanylbutyl 2-methylprop-2-enoate

4-[4-[4-[4-(2-methylprop-2-enoyloxy)butylsulfanyl]phenyl]sulfanylphenyl]sulfanylbutyl 2-methylprop-2-enoate (PubChem CID 21014733) has the molecular formula C28H34O4S3 and a molecular weight of 530.78 g/mol. Its IUPAC name is 4-[4-[4-[4-(2-methylprop-2-enoyloxy)butylsulfanyl]phenyl]sulfanylphenyl]sulfanylbutyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-[4-[4-[4-(2-methylprop-2-enoyloxy)butylsulfanyl]phenyl]sulfanylphenyl]sulfanylbutyl 2-methylprop-2-enoate
PubChem CID21014733
Molecular FormulaC28H34O4S3
Molecular Weight530.78 g/mol
Exact Mass530.16
IUPAC Name4-[4-[4-[4-(2-methylprop-2-enoyloxy)butylsulfanyl]phenyl]sulfanylphenyl]sulfanylbutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCSc1ccc(Sc2ccc(SCCCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C28H34O4S3/c1-21(2)27(29)31-17-5-7-19-33-23-9-13-25(14-10-23)35-26-15-11-24(12-16-26)34-20-8-6-18-32-28(30)22(3)4/h9-16H,1,3,5-8,17-20H2,2,4H3
InChIKeyJBVMTMIGLNBWGL-UHFFFAOYSA-N
XLogP7.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.78
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(2-methylprop-2-enoyloxy)butylsulfanyl]phenyl]sulfanylphenyl]sulfanylbutyl 2-methylprop-2-enoate?
The IUPAC name of 4-[4-[4-[4-(2-methylprop-2-enoyloxy)butylsulfanyl]phenyl]sulfanylphenyl]sulfanylbutyl 2-methylprop-2-enoate (CID 21014733) is 4-[4-[4-[4-(2-methylprop-2-enoyloxy)butylsulfanyl]phenyl]sulfanylphenyl]sulfanylbutyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-[4-[4-[4-(2-methylprop-2-enoyloxy)butylsulfanyl]phenyl]sulfanylphenyl]sulfanylbutyl 2-methylprop-2-enoate?
The canonical SMILES for 4-[4-[4-[4-(2-methylprop-2-enoyloxy)butylsulfanyl]phenyl]sulfanylphenyl]sulfanylbutyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCSc1ccc(Sc2ccc(SCCCCOC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of 4-[4-[4-[4-(2-methylprop-2-enoyloxy)butylsulfanyl]phenyl]sulfanylphenyl]sulfanylbutyl 2-methylprop-2-enoate?
The InChIKey is JBVMTMIGLNBWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O4S3/c1-21(2)27(29)31-17-5-7-19-33-23-9-13-25(14-10-23)35-26-15-11-24(12-16-26)34-20-8-6-18-32-28(30)22(3)4/h9-16H,1,3,5-8,17-20H2,2,4H3.
What are the key properties of 4-[4-[4-[4-(2-methylprop-2-enoyloxy)butylsulfanyl]phenyl]sulfanylphenyl]sulfanylbutyl 2-methylprop-2-enoate?
4-[4-[4-[4-(2-methylprop-2-enoyloxy)butylsulfanyl]phenyl]sulfanylphenyl]sulfanylbutyl 2-methylprop-2-enoate has a molecular weight of 530.78 g/mol, XLogP of 7.82, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(2-methylprop-2-enoyloxy)butylsulfanyl]phenyl]sulfanylphenyl]sulfanylbutyl 2-methylprop-2-enoate is sourced from PubChem (CID 21014733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).