1,4-bis(tert-butylsulfanyl)benzene

C14H22S2 — CID 784937

IUPAC1,4-bis(tert-butylsulfanyl)benzene
SMILESCC(C)(C)Sc1ccc(SC(C)(C)C)cc1
InChIInChI=1S/C14H22S2/c1-13(2,3)15-11-7-9-12(10-8-11)16-14(4,5)6/h7-10H,1-6H3
InChIKeyZLBRWPOMYZBQSI-UHFFFAOYSA-N
MW254.46 g/mol
LogP5.47
Rot. Bonds2

About 1,4-bis(tert-butylsulfanyl)benzene

1,4-bis(tert-butylsulfanyl)benzene (PubChem CID 784937) has the molecular formula C14H22S2 and a molecular weight of 254.46 g/mol. Its IUPAC name is 1,4-bis(tert-butylsulfanyl)benzene.

Molecular Properties

Compound Name1,4-bis(tert-butylsulfanyl)benzene
PubChem CID784937
Molecular FormulaC14H22S2
Molecular Weight254.46 g/mol
Exact Mass254.12
IUPAC Name1,4-bis(tert-butylsulfanyl)benzene
SMILESCC(C)(C)Sc1ccc(SC(C)(C)C)cc1
InChIInChI=1S/C14H22S2/c1-13(2,3)15-11-7-9-12(10-8-11)16-14(4,5)6/h7-10H,1-6H3
InChIKeyZLBRWPOMYZBQSI-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.46
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(tert-butylsulfanyl)benzene?
The IUPAC name of 1,4-bis(tert-butylsulfanyl)benzene (CID 784937) is 1,4-bis(tert-butylsulfanyl)benzene.
What is the SMILES notation for 1,4-bis(tert-butylsulfanyl)benzene?
The canonical SMILES for 1,4-bis(tert-butylsulfanyl)benzene is CC(C)(C)Sc1ccc(SC(C)(C)C)cc1.
What is the InChIKey of 1,4-bis(tert-butylsulfanyl)benzene?
The InChIKey is ZLBRWPOMYZBQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S2/c1-13(2,3)15-11-7-9-12(10-8-11)16-14(4,5)6/h7-10H,1-6H3.
What are the key properties of 1,4-bis(tert-butylsulfanyl)benzene?
1,4-bis(tert-butylsulfanyl)benzene has a molecular weight of 254.46 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(tert-butylsulfanyl)benzene is sourced from PubChem (CID 784937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).