1-tert-butylsulfanyl-2-tert-butylsulfonylbenzene

C14H22O2S2 — CID 778812

IUPAC1-tert-butylsulfanyl-2-tert-butylsulfonylbenzene
SMILESCC(C)(C)Sc1ccccc1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C14H22O2S2/c1-13(2,3)17-11-9-7-8-10-12(11)18(15,16)14(4,5)6/h7-10H,1-6H3
InChIKeySWKFMLKEZUTIOY-UHFFFAOYSA-N
MW286.46 g/mol
LogP4.15
Rot. Bonds2

About 1-tert-butylsulfanyl-2-tert-butylsulfonylbenzene

1-tert-butylsulfanyl-2-tert-butylsulfonylbenzene (PubChem CID 778812) has the molecular formula C14H22O2S2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-2-tert-butylsulfonylbenzene.

Molecular Properties

Compound Name1-tert-butylsulfanyl-2-tert-butylsulfonylbenzene
PubChem CID778812
Molecular FormulaC14H22O2S2
Molecular Weight286.46 g/mol
Exact Mass286.11
IUPAC Name1-tert-butylsulfanyl-2-tert-butylsulfonylbenzene
SMILESCC(C)(C)Sc1ccccc1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C14H22O2S2/c1-13(2,3)17-11-9-7-8-10-12(11)18(15,16)14(4,5)6/h7-10H,1-6H3
InChIKeySWKFMLKEZUTIOY-UHFFFAOYSA-N
XLogP4.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-2-tert-butylsulfonylbenzene?
The IUPAC name of 1-tert-butylsulfanyl-2-tert-butylsulfonylbenzene (CID 778812) is 1-tert-butylsulfanyl-2-tert-butylsulfonylbenzene.
What is the SMILES notation for 1-tert-butylsulfanyl-2-tert-butylsulfonylbenzene?
The canonical SMILES for 1-tert-butylsulfanyl-2-tert-butylsulfonylbenzene is CC(C)(C)Sc1ccccc1S(=O)(=O)C(C)(C)C.
What is the InChIKey of 1-tert-butylsulfanyl-2-tert-butylsulfonylbenzene?
The InChIKey is SWKFMLKEZUTIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S2/c1-13(2,3)17-11-9-7-8-10-12(11)18(15,16)14(4,5)6/h7-10H,1-6H3.
What are the key properties of 1-tert-butylsulfanyl-2-tert-butylsulfonylbenzene?
1-tert-butylsulfanyl-2-tert-butylsulfonylbenzene has a molecular weight of 286.46 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-2-tert-butylsulfonylbenzene is sourced from PubChem (CID 778812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).