methane;4-methoxy-6-phenylhexan-2-one;4-methoxy-6-phenylsulfanylhexan-2-one

C30H52O4S — CID 158269060

IUPACmethane;4-methoxy-6-phenylhexan-2-one;4-methoxy-6-phenylsulfanylhexan-2-one
SMILESC.C.C.C.COC(CCSc1ccccc1)CC(C)=O.COC(CCc1ccccc1)CC(C)=O
InChIInChI=1S/C13H18O2S.C13H18O2.4CH4/c1-11(14)10-12(15-2)8-9-16-13-6-4-3-5-7-13;1-11(14)10-13(15-2)9-8-12-6-4-3-5-7-12;;;;/h3-7,12H,8-10H2,1-2H3;3-7,13H,8-10H2,1-2H3;4*1H4
InChIKeyGIUPOVIIFNHKCM-UHFFFAOYSA-N
MW508.81 g/mol
LogP8.32
Rot. Bonds13

About methane;4-methoxy-6-phenylhexan-2-one;4-methoxy-6-phenylsulfanylhexan-2-one

methane;4-methoxy-6-phenylhexan-2-one;4-methoxy-6-phenylsulfanylhexan-2-one (PubChem CID 158269060) has the molecular formula C30H52O4S and a molecular weight of 508.81 g/mol. Its IUPAC name is methane;4-methoxy-6-phenylhexan-2-one;4-methoxy-6-phenylsulfanylhexan-2-one.

Molecular Properties

Compound Namemethane;4-methoxy-6-phenylhexan-2-one;4-methoxy-6-phenylsulfanylhexan-2-one
PubChem CID158269060
Molecular FormulaC30H52O4S
Molecular Weight508.81 g/mol
Exact Mass508.36
IUPAC Namemethane;4-methoxy-6-phenylhexan-2-one;4-methoxy-6-phenylsulfanylhexan-2-one
SMILESC.C.C.C.COC(CCSc1ccccc1)CC(C)=O.COC(CCc1ccccc1)CC(C)=O
InChIInChI=1S/C13H18O2S.C13H18O2.4CH4/c1-11(14)10-12(15-2)8-9-16-13-6-4-3-5-7-13;1-11(14)10-13(15-2)9-8-12-6-4-3-5-7-12;;;;/h3-7,12H,8-10H2,1-2H3;3-7,13H,8-10H2,1-2H3;4*1H4
InChIKeyGIUPOVIIFNHKCM-UHFFFAOYSA-N
XLogP8.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.81
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methane;4-methoxy-6-phenylhexan-2-one;4-methoxy-6-phenylsulfanylhexan-2-one?
The IUPAC name of methane;4-methoxy-6-phenylhexan-2-one;4-methoxy-6-phenylsulfanylhexan-2-one (CID 158269060) is methane;4-methoxy-6-phenylhexan-2-one;4-methoxy-6-phenylsulfanylhexan-2-one.
What is the SMILES notation for methane;4-methoxy-6-phenylhexan-2-one;4-methoxy-6-phenylsulfanylhexan-2-one?
The canonical SMILES for methane;4-methoxy-6-phenylhexan-2-one;4-methoxy-6-phenylsulfanylhexan-2-one is C.C.C.C.COC(CCSc1ccccc1)CC(C)=O.COC(CCc1ccccc1)CC(C)=O.
What is the InChIKey of methane;4-methoxy-6-phenylhexan-2-one;4-methoxy-6-phenylsulfanylhexan-2-one?
The InChIKey is GIUPOVIIFNHKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S.C13H18O2.4CH4/c1-11(14)10-12(15-2)8-9-16-13-6-4-3-5-7-13;1-11(14)10-13(15-2)9-8-12-6-4-3-5-7-12;;;;/h3-7,12H,8-10H2,1-2H3;3-7,13H,8-10H2,1-2H3;4*1H4.
What are the key properties of methane;4-methoxy-6-phenylhexan-2-one;4-methoxy-6-phenylsulfanylhexan-2-one?
methane;4-methoxy-6-phenylhexan-2-one;4-methoxy-6-phenylsulfanylhexan-2-one has a molecular weight of 508.81 g/mol, XLogP of 8.32, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-methoxy-6-phenylhexan-2-one;4-methoxy-6-phenylsulfanylhexan-2-one is sourced from PubChem (CID 158269060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).