5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene

C49H92S3 — CID 91804113

IUPAC5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene
SMILESCCCCCCCCCCCCCCSc1cc(C)cc(SCCCCCCCCCCCCCC)c1SCCCCCCCCCCCCCC
InChIInChI=1S/C49H92S3/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-50-47-44-46(4)45-48(51-42-39-36-33-30-27-24-21-18-15-12-9-6-2)49(47)52-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h44-45H,5-43H2,1-4H3
InChIKeyKVFHGFQCVGBKGH-UHFFFAOYSA-N
MW777.48 g/mol
LogP19.37
Rot. Bonds42

About 5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene

5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene (PubChem CID 91804113) has the molecular formula C49H92S3 and a molecular weight of 777.48 g/mol. Its IUPAC name is 5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene.

Molecular Properties

Compound Name5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene
PubChem CID91804113
Molecular FormulaC49H92S3
Molecular Weight777.48 g/mol
Exact Mass776.64
IUPAC Name5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene
SMILESCCCCCCCCCCCCCCSc1cc(C)cc(SCCCCCCCCCCCCCC)c1SCCCCCCCCCCCCCC
InChIInChI=1S/C49H92S3/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-50-47-44-46(4)45-48(51-42-39-36-33-30-27-24-21-18-15-12-9-6-2)49(47)52-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h44-45H,5-43H2,1-4H3
InChIKeyKVFHGFQCVGBKGH-UHFFFAOYSA-N
XLogP19.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.48
LogP ≤ 519.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 90985157
1,2,3-tris(pentylsulfanyl)-5-propylbenzene
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3-hexylsulfanyl-1,2,4,5-tetramethylbenzene
CID 10777103
1-methyl-3,5-bis(pentadecylsulfanyl)benzene
CID 91407117
1,3-dimethyl-5-pentylsulfanylbenzene
CID 129164291
3-dodecylsulfanyl-1,2,4,5-tetrafluorobenzene
CID 58436006
1-methyl-2-undecylsulfanylbenzene
CID 173415196
6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tris(undecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 91803544
1,4-dichloro-2,5-bis(heptylsulfanyl)benzene
CID 71322457
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene
CID 58122722
1,4-bis(bromomethyl)-2,5-bis(dodecylsulfanyl)benzene
CID 146260591

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene?
The IUPAC name of 5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene (CID 91804113) is 5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene.
What is the SMILES notation for 5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene?
The canonical SMILES for 5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene is CCCCCCCCCCCCCCSc1cc(C)cc(SCCCCCCCCCCCCCC)c1SCCCCCCCCCCCCCC.
What is the InChIKey of 5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene?
The InChIKey is KVFHGFQCVGBKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H92S3/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-50-47-44-46(4)45-48(51-42-39-36-33-30-27-24-21-18-15-12-9-6-2)49(47)52-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h44-45H,5-43H2,1-4H3.
What are the key properties of 5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene?
5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene has a molecular weight of 777.48 g/mol, XLogP of 19.37, 42 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene is sourced from PubChem (CID 91804113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).