1-(2-tert-butylsulfanylethylsulfonyl)-4-methylbenzene

C13H20O2S2 — CID 71325415

IUPAC1-(2-tert-butylsulfanylethylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CCSC(C)(C)C)cc1
InChIInChI=1S/C13H20O2S2/c1-11-5-7-12(8-6-11)17(14,15)10-9-16-13(2,3)4/h5-8H,9-10H2,1-4H3
InChIKeyLGMQQTFSOQKJEP-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.30
Rot. Bonds4

About 1-(2-tert-butylsulfanylethylsulfonyl)-4-methylbenzene

1-(2-tert-butylsulfanylethylsulfonyl)-4-methylbenzene (PubChem CID 71325415) has the molecular formula C13H20O2S2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 1-(2-tert-butylsulfanylethylsulfonyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(2-tert-butylsulfanylethylsulfonyl)-4-methylbenzene
PubChem CID71325415
Molecular FormulaC13H20O2S2
Molecular Weight272.44 g/mol
Exact Mass272.09
IUPAC Name1-(2-tert-butylsulfanylethylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CCSC(C)(C)C)cc1
InChIInChI=1S/C13H20O2S2/c1-11-5-7-12(8-6-11)17(14,15)10-9-16-13(2,3)4/h5-8H,9-10H2,1-4H3
InChIKeyLGMQQTFSOQKJEP-UHFFFAOYSA-N
XLogP3.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
1-[2-(4-chlorophenyl)sulfanylethylsulfonyl]-4-methylbenzene
CID 2818837
2-(4-methylphenyl)sulfonylethanesulfonic acid
CID 21412922
2-(4-methylphenyl)sulfonylethyl carbamimidothioate
CID 3105261
1-methyl-4-[2-methyl-2-(2-methylpropylsulfanyl)propyl]sulfonylbenzene
CID 13216118
1-methyl-4-(4,4,4-trifluorobutylsulfonyl)benzene
CID 129132136
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
2-(4-methylphenyl)sulfonylethyl carbamimidothioate bromide
CID 53347552
3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid
CID 21412919
3-[4-(4-methylphenyl)phenyl]sulfonylpropanoyl chloride
CID 58392608
2-(4-methylphenyl)sulfonylethyl carbonochloridate
CID 14310587

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfanylethylsulfonyl)-4-methylbenzene?
The IUPAC name of 1-(2-tert-butylsulfanylethylsulfonyl)-4-methylbenzene (CID 71325415) is 1-(2-tert-butylsulfanylethylsulfonyl)-4-methylbenzene.
What is the SMILES notation for 1-(2-tert-butylsulfanylethylsulfonyl)-4-methylbenzene?
The canonical SMILES for 1-(2-tert-butylsulfanylethylsulfonyl)-4-methylbenzene is Cc1ccc(S(=O)(=O)CCSC(C)(C)C)cc1.
What is the InChIKey of 1-(2-tert-butylsulfanylethylsulfonyl)-4-methylbenzene?
The InChIKey is LGMQQTFSOQKJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S2/c1-11-5-7-12(8-6-11)17(14,15)10-9-16-13(2,3)4/h5-8H,9-10H2,1-4H3.
What are the key properties of 1-(2-tert-butylsulfanylethylsulfonyl)-4-methylbenzene?
1-(2-tert-butylsulfanylethylsulfonyl)-4-methylbenzene has a molecular weight of 272.44 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfanylethylsulfonyl)-4-methylbenzene is sourced from PubChem (CID 71325415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).