1,3,5-trimethyl-2-[phenyl(sulfinyl)methyl]benzene

C16H16OS — CID 12660448

IUPAC1,3,5-trimethyl-2-[phenyl(sulfinyl)methyl]benzene
SMILESCc1cc(C)c(C(=S=O)c2ccccc2)c(C)c1
InChIInChI=1S/C16H16OS/c1-11-9-12(2)15(13(3)10-11)16(18-17)14-7-5-4-6-8-14/h4-10H,1-3H3
InChIKeyKVFOOGWIZSBOHP-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.39
Rot. Bonds2

About 1,3,5-trimethyl-2-[phenyl(sulfinyl)methyl]benzene

1,3,5-trimethyl-2-[phenyl(sulfinyl)methyl]benzene (PubChem CID 12660448) has the molecular formula C16H16OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 1,3,5-trimethyl-2-[phenyl(sulfinyl)methyl]benzene.

Molecular Properties

Compound Name1,3,5-trimethyl-2-[phenyl(sulfinyl)methyl]benzene
PubChem CID12660448
Molecular FormulaC16H16OS
Molecular Weight256.37 g/mol
Exact Mass256.09
IUPAC Name1,3,5-trimethyl-2-[phenyl(sulfinyl)methyl]benzene
SMILESCc1cc(C)c(C(=S=O)c2ccccc2)c(C)c1
InChIInChI=1S/C16H16OS/c1-11-9-12(2)15(13(3)10-11)16(18-17)14-7-5-4-6-8-14/h4-10H,1-3H3
InChIKeyKVFOOGWIZSBOHP-UHFFFAOYSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-2-[phenyl(sulfinyl)methyl]benzene?
The IUPAC name of 1,3,5-trimethyl-2-[phenyl(sulfinyl)methyl]benzene (CID 12660448) is 1,3,5-trimethyl-2-[phenyl(sulfinyl)methyl]benzene.
What is the SMILES notation for 1,3,5-trimethyl-2-[phenyl(sulfinyl)methyl]benzene?
The canonical SMILES for 1,3,5-trimethyl-2-[phenyl(sulfinyl)methyl]benzene is Cc1cc(C)c(C(=S=O)c2ccccc2)c(C)c1.
What is the InChIKey of 1,3,5-trimethyl-2-[phenyl(sulfinyl)methyl]benzene?
The InChIKey is KVFOOGWIZSBOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS/c1-11-9-12(2)15(13(3)10-11)16(18-17)14-7-5-4-6-8-14/h4-10H,1-3H3.
What are the key properties of 1,3,5-trimethyl-2-[phenyl(sulfinyl)methyl]benzene?
1,3,5-trimethyl-2-[phenyl(sulfinyl)methyl]benzene has a molecular weight of 256.37 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-2-[phenyl(sulfinyl)methyl]benzene is sourced from PubChem (CID 12660448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).