5-methoxy-6-phenyl-6-phenylsulfanylhexan-3-one

C19H22O2S — CID 134874909

IUPAC5-methoxy-6-phenyl-6-phenylsulfanylhexan-3-one
SMILESCCC(=O)CC(OC)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C19H22O2S/c1-3-16(20)14-18(21-2)19(15-10-6-4-7-11-15)22-17-12-8-5-9-13-17/h4-13,18-19H,3,14H2,1-2H3
InChIKeyJYERROGIZOWCPF-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.90
Rot. Bonds8

About 5-methoxy-6-phenyl-6-phenylsulfanylhexan-3-one

5-methoxy-6-phenyl-6-phenylsulfanylhexan-3-one (PubChem CID 134874909) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is 5-methoxy-6-phenyl-6-phenylsulfanylhexan-3-one.

Molecular Properties

Compound Name5-methoxy-6-phenyl-6-phenylsulfanylhexan-3-one
PubChem CID134874909
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Name5-methoxy-6-phenyl-6-phenylsulfanylhexan-3-one
SMILESCCC(=O)CC(OC)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C19H22O2S/c1-3-16(20)14-18(21-2)19(15-10-6-4-7-11-15)22-17-12-8-5-9-13-17/h4-13,18-19H,3,14H2,1-2H3
InChIKeyJYERROGIZOWCPF-UHFFFAOYSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-Methoxy-1,7-diphenylheptan-4-one
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Tetramic acid, 76
CID 91899484
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CID 15270463
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CID 102533791
2-Ethyl-4-(phenethyloxymethyl)-3-phenylsulfanyl-5-thioxo-cyclohex-2-en-1-one
CID 3008259
4-Ethyl-6-(isopropoxymethyl)-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008263
6-(Cyclohexoxymethyl)-4-ethyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008264
6-(Cyclohexylmethoxymethyl)-4-ethyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008265
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CID 3008266
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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-phenyl-6-phenylsulfanylhexan-3-one?
The IUPAC name of 5-methoxy-6-phenyl-6-phenylsulfanylhexan-3-one (CID 134874909) is 5-methoxy-6-phenyl-6-phenylsulfanylhexan-3-one.
What is the SMILES notation for 5-methoxy-6-phenyl-6-phenylsulfanylhexan-3-one?
The canonical SMILES for 5-methoxy-6-phenyl-6-phenylsulfanylhexan-3-one is CCC(=O)CC(OC)C(Sc1ccccc1)c1ccccc1.
What is the InChIKey of 5-methoxy-6-phenyl-6-phenylsulfanylhexan-3-one?
The InChIKey is JYERROGIZOWCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2S/c1-3-16(20)14-18(21-2)19(15-10-6-4-7-11-15)22-17-12-8-5-9-13-17/h4-13,18-19H,3,14H2,1-2H3.
What are the key properties of 5-methoxy-6-phenyl-6-phenylsulfanylhexan-3-one?
5-methoxy-6-phenyl-6-phenylsulfanylhexan-3-one has a molecular weight of 314.45 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-phenyl-6-phenylsulfanylhexan-3-one is sourced from PubChem (CID 134874909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).