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

C24H42S3 — CID 91807771

IUPAC1,2,3-tris(pentylsulfanyl)-5-propylbenzene
SMILESCCCCCSc1cc(CCC)cc(SCCCCC)c1SCCCCC
InChIInChI=1S/C24H42S3/c1-5-9-12-16-25-22-19-21(15-8-4)20-23(26-17-13-10-6-2)24(22)27-18-14-11-7-3/h19-20H,5-18H2,1-4H3
InChIKeyNENJWQNOSIVDSG-UHFFFAOYSA-N
MW426.80 g/mol
LogP9.49
Rot. Bonds17

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

1,2,3-tris(pentylsulfanyl)-5-propylbenzene (PubChem CID 91807771) has the molecular formula C24H42S3 and a molecular weight of 426.80 g/mol. Its IUPAC name is 1,2,3-tris(pentylsulfanyl)-5-propylbenzene.

Molecular Properties

Compound Name1,2,3-tris(pentylsulfanyl)-5-propylbenzene
PubChem CID91807771
Molecular FormulaC24H42S3
Molecular Weight426.80 g/mol
Exact Mass426.24
IUPAC Name1,2,3-tris(pentylsulfanyl)-5-propylbenzene
SMILESCCCCCSc1cc(CCC)cc(SCCCCC)c1SCCCCC
InChIInChI=1S/C24H42S3/c1-5-9-12-16-25-22-19-21(15-8-4)20-23(26-17-13-10-6-2)24(22)27-18-14-11-7-3/h19-20H,5-18H2,1-4H3
InChIKeyNENJWQNOSIVDSG-UHFFFAOYSA-N
XLogP9.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.80
LogP ≤ 59.49
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(octylsulfanyl)-5-propylbenzene
CID 90985157
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
(3-methyl-4-pentylsulfanylphenyl)methanamine
CID 107761403
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

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tris(pentylsulfanyl)-5-propylbenzene?
The IUPAC name of 1,2,3-tris(pentylsulfanyl)-5-propylbenzene (CID 91807771) is 1,2,3-tris(pentylsulfanyl)-5-propylbenzene.
What is the SMILES notation for 1,2,3-tris(pentylsulfanyl)-5-propylbenzene?
The canonical SMILES for 1,2,3-tris(pentylsulfanyl)-5-propylbenzene is CCCCCSc1cc(CCC)cc(SCCCCC)c1SCCCCC.
What is the InChIKey of 1,2,3-tris(pentylsulfanyl)-5-propylbenzene?
The InChIKey is NENJWQNOSIVDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42S3/c1-5-9-12-16-25-22-19-21(15-8-4)20-23(26-17-13-10-6-2)24(22)27-18-14-11-7-3/h19-20H,5-18H2,1-4H3.
What are the key properties of 1,2,3-tris(pentylsulfanyl)-5-propylbenzene?
1,2,3-tris(pentylsulfanyl)-5-propylbenzene has a molecular weight of 426.80 g/mol, XLogP of 9.49, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tris(pentylsulfanyl)-5-propylbenzene is sourced from PubChem (CID 91807771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).