1,2-bis(tricosylsulfanyl)benzene

C52H98S2 — CID 91011021

IUPAC1,2-bis(tricosylsulfanyl)benzene
SMILESCCCCCCCCCCCCCCCCCCCCCCCSc1ccccc1SCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H98S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-49-53-51-47-43-44-48-52(51)54-50-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-44,47-48H,3-42,45-46,49-50H2,1-2H3
InChIKeySWMYCDLVNANLCW-UHFFFAOYSA-N
MW787.49 g/mol
LogP20.29
Rot. Bonds46

About 1,2-bis(tricosylsulfanyl)benzene

1,2-bis(tricosylsulfanyl)benzene (PubChem CID 91011021) has the molecular formula C52H98S2 and a molecular weight of 787.49 g/mol. Its IUPAC name is 1,2-bis(tricosylsulfanyl)benzene.

Molecular Properties

Compound Name1,2-bis(tricosylsulfanyl)benzene
PubChem CID91011021
Molecular FormulaC52H98S2
Molecular Weight787.49 g/mol
Exact Mass786.71
IUPAC Name1,2-bis(tricosylsulfanyl)benzene
SMILESCCCCCCCCCCCCCCCCCCCCCCCSc1ccccc1SCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H98S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-49-53-51-47-43-44-48-52(51)54-50-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-44,47-48H,3-42,45-46,49-50H2,1-2H3
InChIKeySWMYCDLVNANLCW-UHFFFAOYSA-N
XLogP20.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds46
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.49
LogP ≤ 520.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methylsulfanyl-2-pentylsulfanylbenzene
CID 91655922
1-methyl-2-undecylsulfanylbenzene
CID 173415196
2-tetracosylsulfanylphenol
CID 139712021
1-bromo-2-pentylsulfanylbenzene
CID 91658468
2-propyl-1,3-bis(tetradecylsulfanyl)benzene
CID 91139382
2,13-bis(decylsulfanyl)tricyclo[12.8.0.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 154692254
nickel;octylsulfanylbenzene
CID 157277722
1-pentylsulfanyl-2-prop-2-enylbenzene
CID 91658124
3-dodecylsulfanyl-2-methylaniline
CID 79128711
N-methyl-1-(2-pentylsulfanylphenyl)ethanamine
CID 107750679
1-dodecylsulfanyl-4-methoxynaphthalene
CID 71335030
1,4-dichloro-2,5-bis(heptylsulfanyl)benzene
CID 71322457

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(tricosylsulfanyl)benzene?
The IUPAC name of 1,2-bis(tricosylsulfanyl)benzene (CID 91011021) is 1,2-bis(tricosylsulfanyl)benzene.
What is the SMILES notation for 1,2-bis(tricosylsulfanyl)benzene?
The canonical SMILES for 1,2-bis(tricosylsulfanyl)benzene is CCCCCCCCCCCCCCCCCCCCCCCSc1ccccc1SCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1,2-bis(tricosylsulfanyl)benzene?
The InChIKey is SWMYCDLVNANLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H98S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-49-53-51-47-43-44-48-52(51)54-50-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-44,47-48H,3-42,45-46,49-50H2,1-2H3.
What are the key properties of 1,2-bis(tricosylsulfanyl)benzene?
1,2-bis(tricosylsulfanyl)benzene has a molecular weight of 787.49 g/mol, XLogP of 20.29, 46 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(tricosylsulfanyl)benzene is sourced from PubChem (CID 91011021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).