12-[4,5-diphenyl-2-(12-sulfanyldodecyl)-3,6-bis(sulfanylmethyl)phenyl]dodecane-1-thiol

C44H66S4 — CID 88834407

IUPAC12-[4,5-diphenyl-2-(12-sulfanyldodecyl)-3,6-bis(sulfanylmethyl)phenyl]dodecane-1-thiol
SMILESSCCCCCCCCCCCCc1c(CCCCCCCCCCCCS)c(CS)c(-c2ccccc2)c(-c2ccccc2)c1CS
InChIInChI=1S/C44H66S4/c45-33-25-15-11-7-3-1-5-9-13-23-31-39-40(32-24-14-10-6-2-4-8-12-16-26-34-46)42(36-48)44(38-29-21-18-22-30-38)43(41(39)35-47)37-27-19-17-20-28-37/h17-22,27-30,45-48H,1-16,23-26,31-36H2
InChIKeyZGKQMKMERLCDHW-UHFFFAOYSA-N
MW723.28 g/mol
LogP14.63
Rot. Bonds28

About 12-[4,5-diphenyl-2-(12-sulfanyldodecyl)-3,6-bis(sulfanylmethyl)phenyl]dodecane-1-thiol

12-[4,5-diphenyl-2-(12-sulfanyldodecyl)-3,6-bis(sulfanylmethyl)phenyl]dodecane-1-thiol (PubChem CID 88834407) has the molecular formula C44H66S4 and a molecular weight of 723.28 g/mol. Its IUPAC name is 12-[4,5-diphenyl-2-(12-sulfanyldodecyl)-3,6-bis(sulfanylmethyl)phenyl]dodecane-1-thiol.

Molecular Properties

Compound Name12-[4,5-diphenyl-2-(12-sulfanyldodecyl)-3,6-bis(sulfanylmethyl)phenyl]dodecane-1-thiol
PubChem CID88834407
Molecular FormulaC44H66S4
Molecular Weight723.28 g/mol
Exact Mass722.40
IUPAC Name12-[4,5-diphenyl-2-(12-sulfanyldodecyl)-3,6-bis(sulfanylmethyl)phenyl]dodecane-1-thiol
SMILESSCCCCCCCCCCCCc1c(CCCCCCCCCCCCS)c(CS)c(-c2ccccc2)c(-c2ccccc2)c1CS
InChIInChI=1S/C44H66S4/c45-33-25-15-11-7-3-1-5-9-13-23-31-39-40(32-24-14-10-6-2-4-8-12-16-26-34-46)42(36-48)44(38-29-21-18-22-30-38)43(41(39)35-47)37-27-19-17-20-28-37/h17-22,27-30,45-48H,1-16,23-26,31-36H2
InChIKeyZGKQMKMERLCDHW-UHFFFAOYSA-N
XLogP14.63
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.28
LogP ≤ 514.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-[4,5-diphenyl-2-(12-sulfanyldodecyl)-3,6-bis(sulfanylmethyl)phenyl]dodecane-1-thiol?
The IUPAC name of 12-[4,5-diphenyl-2-(12-sulfanyldodecyl)-3,6-bis(sulfanylmethyl)phenyl]dodecane-1-thiol (CID 88834407) is 12-[4,5-diphenyl-2-(12-sulfanyldodecyl)-3,6-bis(sulfanylmethyl)phenyl]dodecane-1-thiol.
What is the SMILES notation for 12-[4,5-diphenyl-2-(12-sulfanyldodecyl)-3,6-bis(sulfanylmethyl)phenyl]dodecane-1-thiol?
The canonical SMILES for 12-[4,5-diphenyl-2-(12-sulfanyldodecyl)-3,6-bis(sulfanylmethyl)phenyl]dodecane-1-thiol is SCCCCCCCCCCCCc1c(CCCCCCCCCCCCS)c(CS)c(-c2ccccc2)c(-c2ccccc2)c1CS.
What is the InChIKey of 12-[4,5-diphenyl-2-(12-sulfanyldodecyl)-3,6-bis(sulfanylmethyl)phenyl]dodecane-1-thiol?
The InChIKey is ZGKQMKMERLCDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66S4/c45-33-25-15-11-7-3-1-5-9-13-23-31-39-40(32-24-14-10-6-2-4-8-12-16-26-34-46)42(36-48)44(38-29-21-18-22-30-38)43(41(39)35-47)37-27-19-17-20-28-37/h17-22,27-30,45-48H,1-16,23-26,31-36H2.
What are the key properties of 12-[4,5-diphenyl-2-(12-sulfanyldodecyl)-3,6-bis(sulfanylmethyl)phenyl]dodecane-1-thiol?
12-[4,5-diphenyl-2-(12-sulfanyldodecyl)-3,6-bis(sulfanylmethyl)phenyl]dodecane-1-thiol has a molecular weight of 723.28 g/mol, XLogP of 14.63, 28 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4,5-diphenyl-2-(12-sulfanyldodecyl)-3,6-bis(sulfanylmethyl)phenyl]dodecane-1-thiol is sourced from PubChem (CID 88834407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).