1-[4-[4-(2-methylsulfanylbutan-2-yl)phenyl]sulfanylphenyl]ethanone

C19H22OS2 — CID 118358056

IUPAC1-[4-[4-(2-methylsulfanylbutan-2-yl)phenyl]sulfanylphenyl]ethanone
SMILESCCC(C)(SC)c1ccc(Sc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C19H22OS2/c1-5-19(3,21-4)16-8-12-18(13-9-16)22-17-10-6-15(7-11-17)14(2)20/h6-13H,5H2,1-4H3
InChIKeyUUFBTIBEOLZUSE-UHFFFAOYSA-N
MW330.52 g/mol
LogP6.03
Rot. Bonds6

About 1-[4-[4-(2-methylsulfanylbutan-2-yl)phenyl]sulfanylphenyl]ethanone

1-[4-[4-(2-methylsulfanylbutan-2-yl)phenyl]sulfanylphenyl]ethanone (PubChem CID 118358056) has the molecular formula C19H22OS2 and a molecular weight of 330.52 g/mol. Its IUPAC name is 1-[4-[4-(2-methylsulfanylbutan-2-yl)phenyl]sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(2-methylsulfanylbutan-2-yl)phenyl]sulfanylphenyl]ethanone
PubChem CID118358056
Molecular FormulaC19H22OS2
Molecular Weight330.52 g/mol
Exact Mass330.11
IUPAC Name1-[4-[4-(2-methylsulfanylbutan-2-yl)phenyl]sulfanylphenyl]ethanone
SMILESCCC(C)(SC)c1ccc(Sc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C19H22OS2/c1-5-19(3,21-4)16-8-12-18(13-9-16)22-17-10-6-15(7-11-17)14(2)20/h6-13H,5H2,1-4H3
InChIKeyUUFBTIBEOLZUSE-UHFFFAOYSA-N
XLogP6.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.52
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium
CID 44622255
1-[4-(4-iodophenyl)sulfanylphenyl]ethanone
CID 71026335
1-[4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 10634160
ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate
CID 59753140
1-[4-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone
CID 57238038
bis[4-(4-acetylphenyl)sulfanylphenyl]-[4-[4-(2-oxopropyl)phenyl]sulfanylphenyl]sulfanium
CID 145277248
1-[4-(1,1-dihydroxyethyl)phenyl]ethanone
CID 143592266
1-[4-[4-(2-oxobutanoyl)phenyl]sulfanylphenyl]butane-1,2-dione
CID 150765357
4-(4-acetylphenyl)sulfanylbenzenesulfonic acid
CID 172764103
tert-butyl N-[4-(4-acetylphenyl)sulfanylphenyl]carbamate
CID 134492131
1-[4-(4-tert-butylphenyl)sulfanyl-3-fluorophenyl]ethanone
CID 43235464

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-methylsulfanylbutan-2-yl)phenyl]sulfanylphenyl]ethanone?
The IUPAC name of 1-[4-[4-(2-methylsulfanylbutan-2-yl)phenyl]sulfanylphenyl]ethanone (CID 118358056) is 1-[4-[4-(2-methylsulfanylbutan-2-yl)phenyl]sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(2-methylsulfanylbutan-2-yl)phenyl]sulfanylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-(2-methylsulfanylbutan-2-yl)phenyl]sulfanylphenyl]ethanone is CCC(C)(SC)c1ccc(Sc2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of 1-[4-[4-(2-methylsulfanylbutan-2-yl)phenyl]sulfanylphenyl]ethanone?
The InChIKey is UUFBTIBEOLZUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22OS2/c1-5-19(3,21-4)16-8-12-18(13-9-16)22-17-10-6-15(7-11-17)14(2)20/h6-13H,5H2,1-4H3.
What are the key properties of 1-[4-[4-(2-methylsulfanylbutan-2-yl)phenyl]sulfanylphenyl]ethanone?
1-[4-[4-(2-methylsulfanylbutan-2-yl)phenyl]sulfanylphenyl]ethanone has a molecular weight of 330.52 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-methylsulfanylbutan-2-yl)phenyl]sulfanylphenyl]ethanone is sourced from PubChem (CID 118358056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).