1,3-bis(methylsulfanyl)benzene;1,4-bis(methylsulfanyl)benzene;methane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene

C48H58O5S4 — CID 157447710

IUPAC1,3-bis(methylsulfanyl)benzene;1,4-bis(methylsulfanyl)benzene;methane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene
SMILESC.COc1ccc(C(C)(C)c2ccc(OC)cc2)cc1.COc1ccc(Oc2ccc(OC)cc2)cc1.CSc1ccc(SC)cc1.CSc1cccc(SC)c1
InChIInChI=1S/C17H20O2.C14H14O3.2C8H10S2.CH4/c1-17(2,13-5-9-15(18-3)10-6-13)14-7-11-16(19-4)12-8-14;1-15-11-3-7-13(8-4-11)17-14-9-5-12(16-2)6-10-14;1-9-7-3-5-8(10-2)6-4-7;1-9-7-4-3-5-8(6-7)10-2;/h5-12H,1-4H3;3-10H,1-2H3;2*3-6H,1-2H3;1H4
InChIKeyBSKPWLODNTYMEV-UHFFFAOYSA-N
MW843.25 g/mol
LogP14.42
Rot. Bonds12

About 1,3-bis(methylsulfanyl)benzene;1,4-bis(methylsulfanyl)benzene;methane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene

1,3-bis(methylsulfanyl)benzene;1,4-bis(methylsulfanyl)benzene;methane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene (PubChem CID 157447710) has the molecular formula C48H58O5S4 and a molecular weight of 843.25 g/mol. Its IUPAC name is 1,3-bis(methylsulfanyl)benzene;1,4-bis(methylsulfanyl)benzene;methane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene.

Molecular Properties

Compound Name1,3-bis(methylsulfanyl)benzene;1,4-bis(methylsulfanyl)benzene;methane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene
PubChem CID157447710
Molecular FormulaC48H58O5S4
Molecular Weight843.25 g/mol
Exact Mass842.32
IUPAC Name1,3-bis(methylsulfanyl)benzene;1,4-bis(methylsulfanyl)benzene;methane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene
SMILESC.COc1ccc(C(C)(C)c2ccc(OC)cc2)cc1.COc1ccc(Oc2ccc(OC)cc2)cc1.CSc1ccc(SC)cc1.CSc1cccc(SC)c1
InChIInChI=1S/C17H20O2.C14H14O3.2C8H10S2.CH4/c1-17(2,13-5-9-15(18-3)10-6-13)14-7-11-16(19-4)12-8-14;1-15-11-3-7-13(8-4-11)17-14-9-5-12(16-2)6-10-14;1-9-7-3-5-8(10-2)6-4-7;1-9-7-4-3-5-8(6-7)10-2;/h5-12H,1-4H3;3-10H,1-2H3;2*3-6H,1-2H3;1H4
InChIKeyBSKPWLODNTYMEV-UHFFFAOYSA-N
XLogP14.42
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.25
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1,3-bis(methylsulfanyl)benzene;1,4-bis(methylsulfanyl)benzene;methane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene with MolForge

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Related Compounds

1-methoxy-4-[4-(2-phenylpropan-2-yl)phenoxy]benzene
CID 175430407
1-fluoro-3-(4-methylsulfanylphenoxy)benzene
CID 138722497
1-methoxy-4-(2-methylsulfanylpropan-2-yl)benzene
CID 123567151
1,3-bis(4-methoxyphenoxy)benzene
CID 629519
methane;1-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene
CID 161249508
1-(3-methylpentan-3-yl)-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]benzene
CID 143591790
5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione
CID 71121805
1-(4-methylphenoxy)-4-[4-[4-[2-[3-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]phenoxy]benzene
CID 159990763
1-methoxy-4-[2-[4-(1-methylsulfanylethoxy)phenyl]propan-2-yl]benzene
CID 91261383
1-methanidyloxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;yttrium
CID 59043103
1,3,5-tris[4-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phenoxy]benzene
CID 102304470
1-[1,1-bis(phenylsulfanyl)ethyl]-4-methoxybenzene
CID 102387106

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(methylsulfanyl)benzene;1,4-bis(methylsulfanyl)benzene;methane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene?
The IUPAC name of 1,3-bis(methylsulfanyl)benzene;1,4-bis(methylsulfanyl)benzene;methane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene (CID 157447710) is 1,3-bis(methylsulfanyl)benzene;1,4-bis(methylsulfanyl)benzene;methane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene.
What is the SMILES notation for 1,3-bis(methylsulfanyl)benzene;1,4-bis(methylsulfanyl)benzene;methane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene?
The canonical SMILES for 1,3-bis(methylsulfanyl)benzene;1,4-bis(methylsulfanyl)benzene;methane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene is C.COc1ccc(C(C)(C)c2ccc(OC)cc2)cc1.COc1ccc(Oc2ccc(OC)cc2)cc1.CSc1ccc(SC)cc1.CSc1cccc(SC)c1.
What is the InChIKey of 1,3-bis(methylsulfanyl)benzene;1,4-bis(methylsulfanyl)benzene;methane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene?
The InChIKey is BSKPWLODNTYMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2.C14H14O3.2C8H10S2.CH4/c1-17(2,13-5-9-15(18-3)10-6-13)14-7-11-16(19-4)12-8-14;1-15-11-3-7-13(8-4-11)17-14-9-5-12(16-2)6-10-14;1-9-7-3-5-8(10-2)6-4-7;1-9-7-4-3-5-8(6-7)10-2;/h5-12H,1-4H3;3-10H,1-2H3;2*3-6H,1-2H3;1H4.
What are the key properties of 1,3-bis(methylsulfanyl)benzene;1,4-bis(methylsulfanyl)benzene;methane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene?
1,3-bis(methylsulfanyl)benzene;1,4-bis(methylsulfanyl)benzene;methane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene has a molecular weight of 843.25 g/mol, XLogP of 14.42, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(methylsulfanyl)benzene;1,4-bis(methylsulfanyl)benzene;methane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene is sourced from PubChem (CID 157447710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).