1,4-bis(butylsulfanyl)-2,3,5,6-tetramethylbenzene

C18H30S2 — CID 11141445

IUPAC1,4-bis(butylsulfanyl)-2,3,5,6-tetramethylbenzene
SMILESCCCCSc1c(C)c(C)c(SCCCC)c(C)c1C
InChIInChI=1S/C18H30S2/c1-7-9-11-19-17-13(3)15(5)18(16(6)14(17)4)20-12-10-8-2/h7-12H2,1-6H3
InChIKeyARBNWTPGXRITPX-UHFFFAOYSA-N
MW310.57 g/mol
LogP6.70
Rot. Bonds8

About 1,4-bis(butylsulfanyl)-2,3,5,6-tetramethylbenzene

1,4-bis(butylsulfanyl)-2,3,5,6-tetramethylbenzene (PubChem CID 11141445) has the molecular formula C18H30S2 and a molecular weight of 310.57 g/mol. Its IUPAC name is 1,4-bis(butylsulfanyl)-2,3,5,6-tetramethylbenzene.

Molecular Properties

Compound Name1,4-bis(butylsulfanyl)-2,3,5,6-tetramethylbenzene
PubChem CID11141445
Molecular FormulaC18H30S2
Molecular Weight310.57 g/mol
Exact Mass310.18
IUPAC Name1,4-bis(butylsulfanyl)-2,3,5,6-tetramethylbenzene
SMILESCCCCSc1c(C)c(C)c(SCCCC)c(C)c1C
InChIInChI=1S/C18H30S2/c1-7-9-11-19-17-13(3)15(5)18(16(6)14(17)4)20-12-10-8-2/h7-12H2,1-6H3
InChIKeyARBNWTPGXRITPX-UHFFFAOYSA-N
XLogP6.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.57
LogP ≤ 56.70
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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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(butylsulfanyl)-2,3,5,6-tetramethylbenzene?
The IUPAC name of 1,4-bis(butylsulfanyl)-2,3,5,6-tetramethylbenzene (CID 11141445) is 1,4-bis(butylsulfanyl)-2,3,5,6-tetramethylbenzene.
What is the SMILES notation for 1,4-bis(butylsulfanyl)-2,3,5,6-tetramethylbenzene?
The canonical SMILES for 1,4-bis(butylsulfanyl)-2,3,5,6-tetramethylbenzene is CCCCSc1c(C)c(C)c(SCCCC)c(C)c1C.
What is the InChIKey of 1,4-bis(butylsulfanyl)-2,3,5,6-tetramethylbenzene?
The InChIKey is ARBNWTPGXRITPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30S2/c1-7-9-11-19-17-13(3)15(5)18(16(6)14(17)4)20-12-10-8-2/h7-12H2,1-6H3.
What are the key properties of 1,4-bis(butylsulfanyl)-2,3,5,6-tetramethylbenzene?
1,4-bis(butylsulfanyl)-2,3,5,6-tetramethylbenzene has a molecular weight of 310.57 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(butylsulfanyl)-2,3,5,6-tetramethylbenzene is sourced from PubChem (CID 11141445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).