[4-(4-methoxyphenyl)sulfanyl-2-methylsulfanylphenyl]-phenylmethanone

C21H18O2S2 — CID 174960866

IUPAC[4-(4-methoxyphenyl)sulfanyl-2-methylsulfanylphenyl]-phenylmethanone
SMILESCOc1ccc(Sc2ccc(C(=O)c3ccccc3)c(SC)c2)cc1
InChIInChI=1S/C21H18O2S2/c1-23-16-8-10-17(11-9-16)25-18-12-13-19(20(14-18)24-2)21(22)15-6-4-3-5-7-15/h3-14H,1-2H3
InChIKeyOQPLWSUVRNOLIT-UHFFFAOYSA-N
MW366.51 g/mol
LogP5.80
Rot. Bonds6

About [4-(4-methoxyphenyl)sulfanyl-2-methylsulfanylphenyl]-phenylmethanone

[4-(4-methoxyphenyl)sulfanyl-2-methylsulfanylphenyl]-phenylmethanone (PubChem CID 174960866) has the molecular formula C21H18O2S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)sulfanyl-2-methylsulfanylphenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)sulfanyl-2-methylsulfanylphenyl]-phenylmethanone
PubChem CID174960866
Molecular FormulaC21H18O2S2
Molecular Weight366.51 g/mol
Exact Mass366.07
IUPAC Name[4-(4-methoxyphenyl)sulfanyl-2-methylsulfanylphenyl]-phenylmethanone
SMILESCOc1ccc(Sc2ccc(C(=O)c3ccccc3)c(SC)c2)cc1
InChIInChI=1S/C21H18O2S2/c1-23-16-8-10-17(11-9-16)25-18-12-13-19(20(14-18)24-2)21(22)15-6-4-3-5-7-15/h3-14H,1-2H3
InChIKeyOQPLWSUVRNOLIT-UHFFFAOYSA-N
XLogP5.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluoro-2-methylsulfanylphenyl)-phenylmethanone
CID 70476980
(2-methyl-4-phenylsulfanylphenyl)-phenylmethanone
CID 141421522
(2-methylsulfanylphenyl)-phenylmethanone
CID 14145188
[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;hexafluoroantimony(1-)
CID 157235203
(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(4-methoxyphenyl)-phenylmethanone
CID 159601745
methyl 3-(4-methoxyphenyl)sulfanylbenzoate
CID 101396381
[[4-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] perchlorate
CID 139989886
1-methoxy-4-(2-methylsulfanylphenyl)sulfanylbenzene
CID 132916371
CID 172864174
CID 172864174
CID 175499515
CID 175499515
(2-fluoro-4-methoxyphenyl)-(4-methylsulfanylphenyl)methanone
CID 79215178
(2,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methanone
CID 112694184

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)sulfanyl-2-methylsulfanylphenyl]-phenylmethanone?
The IUPAC name of [4-(4-methoxyphenyl)sulfanyl-2-methylsulfanylphenyl]-phenylmethanone (CID 174960866) is [4-(4-methoxyphenyl)sulfanyl-2-methylsulfanylphenyl]-phenylmethanone.
What is the SMILES notation for [4-(4-methoxyphenyl)sulfanyl-2-methylsulfanylphenyl]-phenylmethanone?
The canonical SMILES for [4-(4-methoxyphenyl)sulfanyl-2-methylsulfanylphenyl]-phenylmethanone is COc1ccc(Sc2ccc(C(=O)c3ccccc3)c(SC)c2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)sulfanyl-2-methylsulfanylphenyl]-phenylmethanone?
The InChIKey is OQPLWSUVRNOLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2S2/c1-23-16-8-10-17(11-9-16)25-18-12-13-19(20(14-18)24-2)21(22)15-6-4-3-5-7-15/h3-14H,1-2H3.
What are the key properties of [4-(4-methoxyphenyl)sulfanyl-2-methylsulfanylphenyl]-phenylmethanone?
[4-(4-methoxyphenyl)sulfanyl-2-methylsulfanylphenyl]-phenylmethanone has a molecular weight of 366.51 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)sulfanyl-2-methylsulfanylphenyl]-phenylmethanone is sourced from PubChem (CID 174960866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).