1,2,3-tris(octylsulfanyl)-5-propylbenzene

C33H60S3 — CID 90985157

IUPAC1,2,3-tris(octylsulfanyl)-5-propylbenzene
SMILESCCCCCCCCSc1cc(CCC)cc(SCCCCCCCC)c1SCCCCCCCC
InChIInChI=1S/C33H60S3/c1-5-9-12-15-18-21-25-34-31-28-30(24-8-4)29-32(35-26-22-19-16-13-10-6-2)33(31)36-27-23-20-17-14-11-7-3/h28-29H,5-27H2,1-4H3
InChIKeyDPUKXGRKQZYXGT-UHFFFAOYSA-N
MW553.04 g/mol
LogP13.00
Rot. Bonds26

About 1,2,3-tris(octylsulfanyl)-5-propylbenzene

1,2,3-tris(octylsulfanyl)-5-propylbenzene (PubChem CID 90985157) has the molecular formula C33H60S3 and a molecular weight of 553.04 g/mol. Its IUPAC name is 1,2,3-tris(octylsulfanyl)-5-propylbenzene.

Molecular Properties

Compound Name1,2,3-tris(octylsulfanyl)-5-propylbenzene
PubChem CID90985157
Molecular FormulaC33H60S3
Molecular Weight553.04 g/mol
Exact Mass552.39
IUPAC Name1,2,3-tris(octylsulfanyl)-5-propylbenzene
SMILESCCCCCCCCSc1cc(CCC)cc(SCCCCCCCC)c1SCCCCCCCC
InChIInChI=1S/C33H60S3/c1-5-9-12-15-18-21-25-34-31-28-30(24-8-4)29-32(35-26-22-19-16-13-10-6-2)33(31)36-27-23-20-17-14-11-7-3/h28-29H,5-27H2,1-4H3
InChIKeyDPUKXGRKQZYXGT-UHFFFAOYSA-N
XLogP13.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.04
LogP ≤ 513.00
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

1,2,3-tris(pentylsulfanyl)-5-propylbenzene
CID 91807771
5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene
CID 91804113
3-hexylsulfanyl-1,2,4,5-tetramethylbenzene
CID 10777103
1-butyl-3,5-bis(tridecylsulfanyl)benzene
CID 91029147
1,4-dichloro-2,5-bis(heptylsulfanyl)benzene
CID 71322457
2-propyl-1,3-bis(tetradecylsulfanyl)benzene
CID 91139382
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
6-phenyl-2-N,4-N-bis[3,4,5-tris(nonadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 90754029
6-phenyl-2-N,4-N-bis[3,4,5-tris(octacosylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 91596246
6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tris(undecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 91803544
6-phenyl-2-N,4-N-bis[3,4,5-tris(hexadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 91802163
1,4-bis(bromomethyl)-2,5-bis(dodecylsulfanyl)benzene
CID 146260591

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tris(octylsulfanyl)-5-propylbenzene?
The IUPAC name of 1,2,3-tris(octylsulfanyl)-5-propylbenzene (CID 90985157) is 1,2,3-tris(octylsulfanyl)-5-propylbenzene.
What is the SMILES notation for 1,2,3-tris(octylsulfanyl)-5-propylbenzene?
The canonical SMILES for 1,2,3-tris(octylsulfanyl)-5-propylbenzene is CCCCCCCCSc1cc(CCC)cc(SCCCCCCCC)c1SCCCCCCCC.
What is the InChIKey of 1,2,3-tris(octylsulfanyl)-5-propylbenzene?
The InChIKey is DPUKXGRKQZYXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60S3/c1-5-9-12-15-18-21-25-34-31-28-30(24-8-4)29-32(35-26-22-19-16-13-10-6-2)33(31)36-27-23-20-17-14-11-7-3/h28-29H,5-27H2,1-4H3.
What are the key properties of 1,2,3-tris(octylsulfanyl)-5-propylbenzene?
1,2,3-tris(octylsulfanyl)-5-propylbenzene has a molecular weight of 553.04 g/mol, XLogP of 13.00, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tris(octylsulfanyl)-5-propylbenzene is sourced from PubChem (CID 90985157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).