1,2-bis[[(S)-tert-butylsulfinyl]methyl]benzene

C16H26O2S2 — CID 139198164

IUPAC1,2-bis[[(S)-tert-butylsulfinyl]methyl]benzene
SMILESCC(C)(C)[S@@](=O)Cc1ccccc1C[S@](=O)C(C)(C)C
InChIInChI=1S/C16H26O2S2/c1-15(2,3)19(17)11-13-9-7-8-10-14(13)12-20(18)16(4,5)6/h7-10H,11-12H2,1-6H3/t19-,20-/m0/s1
InChIKeyKJRQRGNOOZUZSR-PMACEKPBSA-N
MW314.52 g/mol
LogP3.78
Rot. Bonds4

About 1,2-bis[[(S)-tert-butylsulfinyl]methyl]benzene

1,2-bis[[(S)-tert-butylsulfinyl]methyl]benzene (PubChem CID 139198164) has the molecular formula C16H26O2S2 and a molecular weight of 314.52 g/mol. Its IUPAC name is 1,2-bis[[(S)-tert-butylsulfinyl]methyl]benzene.

Molecular Properties

Compound Name1,2-bis[[(S)-tert-butylsulfinyl]methyl]benzene
PubChem CID139198164
Molecular FormulaC16H26O2S2
Molecular Weight314.52 g/mol
Exact Mass314.14
IUPAC Name1,2-bis[[(S)-tert-butylsulfinyl]methyl]benzene
SMILESCC(C)(C)[S@@](=O)Cc1ccccc1C[S@](=O)C(C)(C)C
InChIInChI=1S/C16H26O2S2/c1-15(2,3)19(17)11-13-9-7-8-10-14(13)12-20(18)16(4,5)6/h7-10H,11-12H2,1-6H3/t19-,20-/m0/s1
InChIKeyKJRQRGNOOZUZSR-PMACEKPBSA-N
XLogP3.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.52
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[[(S)-tert-butylsulfinyl]methyl]benzene?
The IUPAC name of 1,2-bis[[(S)-tert-butylsulfinyl]methyl]benzene (CID 139198164) is 1,2-bis[[(S)-tert-butylsulfinyl]methyl]benzene.
What is the SMILES notation for 1,2-bis[[(S)-tert-butylsulfinyl]methyl]benzene?
The canonical SMILES for 1,2-bis[[(S)-tert-butylsulfinyl]methyl]benzene is CC(C)(C)[S@@](=O)Cc1ccccc1C[S@](=O)C(C)(C)C.
What is the InChIKey of 1,2-bis[[(S)-tert-butylsulfinyl]methyl]benzene?
The InChIKey is KJRQRGNOOZUZSR-PMACEKPBSA-N. The full InChI is InChI=1S/C16H26O2S2/c1-15(2,3)19(17)11-13-9-7-8-10-14(13)12-20(18)16(4,5)6/h7-10H,11-12H2,1-6H3/t19-,20-/m0/s1.
What are the key properties of 1,2-bis[[(S)-tert-butylsulfinyl]methyl]benzene?
1,2-bis[[(S)-tert-butylsulfinyl]methyl]benzene has a molecular weight of 314.52 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[[(S)-tert-butylsulfinyl]methyl]benzene is sourced from PubChem (CID 139198164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).