1,4-bis[1,1,5,5-tetrakis(ethylsulfanyl)penta-1,4-dien-3-yl]benzene

C32H50S8 — CID 10770911

IUPAC1,4-bis[1,1,5,5-tetrakis(ethylsulfanyl)penta-1,4-dien-3-yl]benzene
SMILESCCSC(=CC(C=C(SCC)SCC)c1ccc(C(C=C(SCC)SCC)C=C(SCC)SCC)cc1)SCC
InChIInChI=1S/C32H50S8/c1-9-33-29(34-10-2)21-27(22-30(35-11-3)36-12-4)25-17-19-26(20-18-25)28(23-31(37-13-5)38-14-6)24-32(39-15-7)40-16-8/h17-24,27-28H,9-16H2,1-8H3
InChIKeyTXSLCYGASFLRQP-UHFFFAOYSA-N
MW691.29 g/mol
LogP13.24
Rot. Bonds22

About 1,4-bis[1,1,5,5-tetrakis(ethylsulfanyl)penta-1,4-dien-3-yl]benzene

1,4-bis[1,1,5,5-tetrakis(ethylsulfanyl)penta-1,4-dien-3-yl]benzene (PubChem CID 10770911) has the molecular formula C32H50S8 and a molecular weight of 691.29 g/mol. Its IUPAC name is 1,4-bis[1,1,5,5-tetrakis(ethylsulfanyl)penta-1,4-dien-3-yl]benzene.

Molecular Properties

Compound Name1,4-bis[1,1,5,5-tetrakis(ethylsulfanyl)penta-1,4-dien-3-yl]benzene
PubChem CID10770911
Molecular FormulaC32H50S8
Molecular Weight691.29 g/mol
Exact Mass690.17
IUPAC Name1,4-bis[1,1,5,5-tetrakis(ethylsulfanyl)penta-1,4-dien-3-yl]benzene
SMILESCCSC(=CC(C=C(SCC)SCC)c1ccc(C(C=C(SCC)SCC)C=C(SCC)SCC)cc1)SCC
InChIInChI=1S/C32H50S8/c1-9-33-29(34-10-2)21-27(22-30(35-11-3)36-12-4)25-17-19-26(20-18-25)28(23-31(37-13-5)38-14-6)24-32(39-15-7)40-16-8/h17-24,27-28H,9-16H2,1-8H3
InChIKeyTXSLCYGASFLRQP-UHFFFAOYSA-N
XLogP13.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.29
LogP ≤ 513.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[1,1,5,5-tetrakis(ethylsulfanyl)penta-1,4-dien-3-yl]benzene?
The IUPAC name of 1,4-bis[1,1,5,5-tetrakis(ethylsulfanyl)penta-1,4-dien-3-yl]benzene (CID 10770911) is 1,4-bis[1,1,5,5-tetrakis(ethylsulfanyl)penta-1,4-dien-3-yl]benzene.
What is the SMILES notation for 1,4-bis[1,1,5,5-tetrakis(ethylsulfanyl)penta-1,4-dien-3-yl]benzene?
The canonical SMILES for 1,4-bis[1,1,5,5-tetrakis(ethylsulfanyl)penta-1,4-dien-3-yl]benzene is CCSC(=CC(C=C(SCC)SCC)c1ccc(C(C=C(SCC)SCC)C=C(SCC)SCC)cc1)SCC.
What is the InChIKey of 1,4-bis[1,1,5,5-tetrakis(ethylsulfanyl)penta-1,4-dien-3-yl]benzene?
The InChIKey is TXSLCYGASFLRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50S8/c1-9-33-29(34-10-2)21-27(22-30(35-11-3)36-12-4)25-17-19-26(20-18-25)28(23-31(37-13-5)38-14-6)24-32(39-15-7)40-16-8/h17-24,27-28H,9-16H2,1-8H3.
What are the key properties of 1,4-bis[1,1,5,5-tetrakis(ethylsulfanyl)penta-1,4-dien-3-yl]benzene?
1,4-bis[1,1,5,5-tetrakis(ethylsulfanyl)penta-1,4-dien-3-yl]benzene has a molecular weight of 691.29 g/mol, XLogP of 13.24, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[1,1,5,5-tetrakis(ethylsulfanyl)penta-1,4-dien-3-yl]benzene is sourced from PubChem (CID 10770911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).