1-methyl-4-[(1S,2S,3S)-2-methyl-1,3-bis(methylsulfanyl)cyclopropyl]sulfonylbenzene

C13H18O2S3 — CID 138978839

IUPAC1-methyl-4-[(1S,2S,3S)-2-methyl-1,3-bis(methylsulfanyl)cyclopropyl]sulfonylbenzene
SMILESCS[C@H]1[C@H](C)[C@]1(SC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O2S3/c1-9-5-7-11(8-6-9)18(14,15)13(17-4)10(2)12(13)16-3/h5-8,10,12H,1-4H3/t10-,12-,13-/m0/s1
InChIKeyAAGUIQVGCYQJLA-DRZSPHRISA-N
MW302.49 g/mol
LogP3.21
Rot. Bonds4

About 1-methyl-4-[(1S,2S,3S)-2-methyl-1,3-bis(methylsulfanyl)cyclopropyl]sulfonylbenzene

1-methyl-4-[(1S,2S,3S)-2-methyl-1,3-bis(methylsulfanyl)cyclopropyl]sulfonylbenzene (PubChem CID 138978839) has the molecular formula C13H18O2S3 and a molecular weight of 302.49 g/mol. Its IUPAC name is 1-methyl-4-[(1S,2S,3S)-2-methyl-1,3-bis(methylsulfanyl)cyclopropyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(1S,2S,3S)-2-methyl-1,3-bis(methylsulfanyl)cyclopropyl]sulfonylbenzene
PubChem CID138978839
Molecular FormulaC13H18O2S3
Molecular Weight302.49 g/mol
Exact Mass302.05
IUPAC Name1-methyl-4-[(1S,2S,3S)-2-methyl-1,3-bis(methylsulfanyl)cyclopropyl]sulfonylbenzene
SMILESCS[C@H]1[C@H](C)[C@]1(SC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O2S3/c1-9-5-7-11(8-6-9)18(14,15)13(17-4)10(2)12(13)16-3/h5-8,10,12H,1-4H3/t10-,12-,13-/m0/s1
InChIKeyAAGUIQVGCYQJLA-DRZSPHRISA-N
XLogP3.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(1S,2S,3S)-2-methyl-1,3-bis(methylsulfanyl)cyclopropyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(1S,2S,3S)-2-methyl-1,3-bis(methylsulfanyl)cyclopropyl]sulfonylbenzene (CID 138978839) is 1-methyl-4-[(1S,2S,3S)-2-methyl-1,3-bis(methylsulfanyl)cyclopropyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(1S,2S,3S)-2-methyl-1,3-bis(methylsulfanyl)cyclopropyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(1S,2S,3S)-2-methyl-1,3-bis(methylsulfanyl)cyclopropyl]sulfonylbenzene is CS[C@H]1[C@H](C)[C@]1(SC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(1S,2S,3S)-2-methyl-1,3-bis(methylsulfanyl)cyclopropyl]sulfonylbenzene?
The InChIKey is AAGUIQVGCYQJLA-DRZSPHRISA-N. The full InChI is InChI=1S/C13H18O2S3/c1-9-5-7-11(8-6-9)18(14,15)13(17-4)10(2)12(13)16-3/h5-8,10,12H,1-4H3/t10-,12-,13-/m0/s1.
What are the key properties of 1-methyl-4-[(1S,2S,3S)-2-methyl-1,3-bis(methylsulfanyl)cyclopropyl]sulfonylbenzene?
1-methyl-4-[(1S,2S,3S)-2-methyl-1,3-bis(methylsulfanyl)cyclopropyl]sulfonylbenzene has a molecular weight of 302.49 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(1S,2S,3S)-2-methyl-1,3-bis(methylsulfanyl)cyclopropyl]sulfonylbenzene is sourced from PubChem (CID 138978839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).