2-[4-(2-oxo-1,2-diphenylethyl)sulfanylbutylsulfanyl]-1,2-diphenylethanone

C32H30O2S2 — CID 152509130

IUPAC2-[4-(2-oxo-1,2-diphenylethyl)sulfanylbutylsulfanyl]-1,2-diphenylethanone
SMILESO=C(c1ccccc1)C(SCCCCSC(C(=O)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H30O2S2/c33-29(25-15-5-1-6-16-25)31(27-19-9-3-10-20-27)35-23-13-14-24-36-32(28-21-11-4-12-22-28)30(34)26-17-7-2-8-18-26/h1-12,15-22,31-32H,13-14,23-24H2
InChIKeyYFCNSIQCPGDJLK-UHFFFAOYSA-N
MW510.72 g/mol
LogP8.48
Rot. Bonds13

About 2-[4-(2-oxo-1,2-diphenylethyl)sulfanylbutylsulfanyl]-1,2-diphenylethanone

2-[4-(2-oxo-1,2-diphenylethyl)sulfanylbutylsulfanyl]-1,2-diphenylethanone (PubChem CID 152509130) has the molecular formula C32H30O2S2 and a molecular weight of 510.72 g/mol. Its IUPAC name is 2-[4-(2-oxo-1,2-diphenylethyl)sulfanylbutylsulfanyl]-1,2-diphenylethanone.

Molecular Properties

Compound Name2-[4-(2-oxo-1,2-diphenylethyl)sulfanylbutylsulfanyl]-1,2-diphenylethanone
PubChem CID152509130
Molecular FormulaC32H30O2S2
Molecular Weight510.72 g/mol
Exact Mass510.17
IUPAC Name2-[4-(2-oxo-1,2-diphenylethyl)sulfanylbutylsulfanyl]-1,2-diphenylethanone
SMILESO=C(c1ccccc1)C(SCCCCSC(C(=O)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H30O2S2/c33-29(25-15-5-1-6-16-25)31(27-19-9-3-10-20-27)35-23-13-14-24-36-32(28-21-11-4-12-22-28)30(34)26-17-7-2-8-18-26/h1-12,15-22,31-32H,13-14,23-24H2
InChIKeyYFCNSIQCPGDJLK-UHFFFAOYSA-N
XLogP8.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-butylsulfanyl-1,2-diphenylethanone
CID 4125598
2-(2-morpholin-4-ylethylsulfanyl)-1,2-diphenylethanone
CID 134065103
2-(3-methoxypropylsulfanyl)-2-phenylacetic acid
CID 63857542
2-butylsulfanyl-N,N-diethyl-2-phenylacetamide
CID 112795257
2-(4-chlorophenyl)sulfanyl-1,2-diphenylethanone
CID 2797592
2-hydroxy-1,2-diphenylethanone
CID 159399559
(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2-diphenylethanone
CID 8605349
(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,2-diphenylethanone
CID 40647144
1,2-diphenylheptane-1,3,4-trione
CID 140640375
S-dodecyl (3S)-5-oxo-3,5-diphenylpentanethioate
CID 11974271
2-[2-(1-oxo-1,3-diphenylpropan-2-yl)sulfanylethylsulfanyl]-1,3-diphenylpropan-1-one
CID 175703291
2,2-bis(ethylsulfanyl)-1-phenylethanone
CID 12815307

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-oxo-1,2-diphenylethyl)sulfanylbutylsulfanyl]-1,2-diphenylethanone?
The IUPAC name of 2-[4-(2-oxo-1,2-diphenylethyl)sulfanylbutylsulfanyl]-1,2-diphenylethanone (CID 152509130) is 2-[4-(2-oxo-1,2-diphenylethyl)sulfanylbutylsulfanyl]-1,2-diphenylethanone.
What is the SMILES notation for 2-[4-(2-oxo-1,2-diphenylethyl)sulfanylbutylsulfanyl]-1,2-diphenylethanone?
The canonical SMILES for 2-[4-(2-oxo-1,2-diphenylethyl)sulfanylbutylsulfanyl]-1,2-diphenylethanone is O=C(c1ccccc1)C(SCCCCSC(C(=O)c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[4-(2-oxo-1,2-diphenylethyl)sulfanylbutylsulfanyl]-1,2-diphenylethanone?
The InChIKey is YFCNSIQCPGDJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O2S2/c33-29(25-15-5-1-6-16-25)31(27-19-9-3-10-20-27)35-23-13-14-24-36-32(28-21-11-4-12-22-28)30(34)26-17-7-2-8-18-26/h1-12,15-22,31-32H,13-14,23-24H2.
What are the key properties of 2-[4-(2-oxo-1,2-diphenylethyl)sulfanylbutylsulfanyl]-1,2-diphenylethanone?
2-[4-(2-oxo-1,2-diphenylethyl)sulfanylbutylsulfanyl]-1,2-diphenylethanone has a molecular weight of 510.72 g/mol, XLogP of 8.48, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-oxo-1,2-diphenylethyl)sulfanylbutylsulfanyl]-1,2-diphenylethanone is sourced from PubChem (CID 152509130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).