ethane;1-methyl-3-phenyl-2-sulfanyloxybenzene

C15H18OS — CID 144756477

IUPACethane;1-methyl-3-phenyl-2-sulfanyloxybenzene
SMILESCC.Cc1cccc(-c2ccccc2)c1OS
InChIInChI=1S/C13H12OS.C2H6/c1-10-6-5-9-12(13(10)14-15)11-7-3-2-4-8-11;1-2/h2-9,15H,1H3;1-2H3
InChIKeyPDYHIERKMGBYRJ-UHFFFAOYSA-N
MW246.38 g/mol
LogP4.91
Rot. Bonds2

About ethane;1-methyl-3-phenyl-2-sulfanyloxybenzene

ethane;1-methyl-3-phenyl-2-sulfanyloxybenzene (PubChem CID 144756477) has the molecular formula C15H18OS and a molecular weight of 246.38 g/mol. Its IUPAC name is ethane;1-methyl-3-phenyl-2-sulfanyloxybenzene.

Molecular Properties

Compound Nameethane;1-methyl-3-phenyl-2-sulfanyloxybenzene
PubChem CID144756477
Molecular FormulaC15H18OS
Molecular Weight246.38 g/mol
Exact Mass246.11
IUPAC Nameethane;1-methyl-3-phenyl-2-sulfanyloxybenzene
SMILESCC.Cc1cccc(-c2ccccc2)c1OS
InChIInChI=1S/C13H12OS.C2H6/c1-10-6-5-9-12(13(10)14-15)11-7-3-2-4-8-11;1-2/h2-9,15H,1H3;1-2H3
InChIKeyPDYHIERKMGBYRJ-UHFFFAOYSA-N
XLogP4.91
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-phenyl-2-propan-2-yloxybenzene
CID 101215172
2-(2-bromoethoxy)-1-methyl-3-phenylbenzene
CID 171037127
1,2-dimethyl-3-phenylbenzene;ethane
CID 90738674
2-(3-methyl-2-sulfanyloxyphenyl)-1,4-bis(sulfanyloxy)naphthalene
CID 144756543
2-methoxy-1,3-diphenylbenzene
CID 23524590
1-(4-methylphenyl)-2-[2-(4-methylphenyl)-6-phenylphenoxy]-3-phenylbenzene
CID 140972747
1,1'-biphenyl;1,2-dimethyl-3-phenylbenzene
CID 173440409
1,2-dimethyl-5-phenylnaphthalene
CID 171799128
1-methyl-2-[4-(4-phenylphenyl)phenyl]benzene
CID 58389745
1-methyl-2-(4-phenylphenyl)benzene
CID 144588078
1-methyl-2-[4-(2-phenylphenyl)phenyl]benzene
CID 58390061
azane;1-methyl-2,3-diphenylbenzene
CID 175031313

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-3-phenyl-2-sulfanyloxybenzene?
The IUPAC name of ethane;1-methyl-3-phenyl-2-sulfanyloxybenzene (CID 144756477) is ethane;1-methyl-3-phenyl-2-sulfanyloxybenzene.
What is the SMILES notation for ethane;1-methyl-3-phenyl-2-sulfanyloxybenzene?
The canonical SMILES for ethane;1-methyl-3-phenyl-2-sulfanyloxybenzene is CC.Cc1cccc(-c2ccccc2)c1OS.
What is the InChIKey of ethane;1-methyl-3-phenyl-2-sulfanyloxybenzene?
The InChIKey is PDYHIERKMGBYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OS.C2H6/c1-10-6-5-9-12(13(10)14-15)11-7-3-2-4-8-11;1-2/h2-9,15H,1H3;1-2H3.
What are the key properties of ethane;1-methyl-3-phenyl-2-sulfanyloxybenzene?
ethane;1-methyl-3-phenyl-2-sulfanyloxybenzene has a molecular weight of 246.38 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-3-phenyl-2-sulfanyloxybenzene is sourced from PubChem (CID 144756477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).