[3-[4-[2-[2-[[4-[3-(benzenecarbonothioylsulfanyl)-3-[4-(chloromethyl)phenyl]propyl]phenyl]methoxy]ethoxy]ethoxymethyl]phenyl]-1-[4-(chloromethyl)phenyl]propyl] benzenecarbodithioate

C52H52Cl2O3S4 — CID 121422646

IUPAC[3-[4-[2-[2-[[4-[3-(benzenecarbonothioylsulfanyl)-3-[4-(chloromethyl)phenyl]propyl]phenyl]methoxy]ethoxy]ethoxymethyl]phenyl]-1-[4-(chloromethyl)phenyl]propyl] benzenecarbodithioate
SMILESS=C(SC(CCc1ccc(COCCOCCOCc2ccc(CCC(SC(=S)c3ccccc3)c3ccc(CCl)cc3)cc2)cc1)c1ccc(CCl)cc1)c1ccccc1
InChIInChI=1S/C52H52Cl2O3S4/c53-35-41-19-25-45(26-20-41)49(60-51(58)47-7-3-1-4-8-47)29-23-39-11-15-43(16-12-39)37-56-33-31-55-32-34-57-38-44-17-13-40(14-18-44)24-30-50(46-27-21-42(36-54)22-28-46)61-52(59)48-9-5-2-6-10-48/h1-22,25-28,49-50H,23-24,29-38H2
InChIKeyJJYRONMISGBJBI-UHFFFAOYSA-N
MW924.16 g/mol
LogP14.48
Rot. Bonds24

About [3-[4-[2-[2-[[4-[3-(benzenecarbonothioylsulfanyl)-3-[4-(chloromethyl)phenyl]propyl]phenyl]methoxy]ethoxy]ethoxymethyl]phenyl]-1-[4-(chloromethyl)phenyl]propyl] benzenecarbodithioate

[3-[4-[2-[2-[[4-[3-(benzenecarbonothioylsulfanyl)-3-[4-(chloromethyl)phenyl]propyl]phenyl]methoxy]ethoxy]ethoxymethyl]phenyl]-1-[4-(chloromethyl)phenyl]propyl] benzenecarbodithioate (PubChem CID 121422646) has the molecular formula C52H52Cl2O3S4 and a molecular weight of 924.16 g/mol. Its IUPAC name is [3-[4-[2-[2-[[4-[3-(benzenecarbonothioylsulfanyl)-3-[4-(chloromethyl)phenyl]propyl]phenyl]methoxy]ethoxy]ethoxymethyl]phenyl]-1-[4-(chloromethyl)phenyl]propyl] benzenecarbodithioate.

Molecular Properties

Compound Name[3-[4-[2-[2-[[4-[3-(benzenecarbonothioylsulfanyl)-3-[4-(chloromethyl)phenyl]propyl]phenyl]methoxy]ethoxy]ethoxymethyl]phenyl]-1-[4-(chloromethyl)phenyl]propyl] benzenecarbodithioate
PubChem CID121422646
Molecular FormulaC52H52Cl2O3S4
Molecular Weight924.16 g/mol
Exact Mass922.22
IUPAC Name[3-[4-[2-[2-[[4-[3-(benzenecarbonothioylsulfanyl)-3-[4-(chloromethyl)phenyl]propyl]phenyl]methoxy]ethoxy]ethoxymethyl]phenyl]-1-[4-(chloromethyl)phenyl]propyl] benzenecarbodithioate
SMILESS=C(SC(CCc1ccc(COCCOCCOCc2ccc(CCC(SC(=S)c3ccccc3)c3ccc(CCl)cc3)cc2)cc1)c1ccc(CCl)cc1)c1ccccc1
InChIInChI=1S/C52H52Cl2O3S4/c53-35-41-19-25-45(26-20-41)49(60-51(58)47-7-3-1-4-8-47)29-23-39-11-15-43(16-12-39)37-56-33-31-55-32-34-57-38-44-17-13-40(14-18-44)24-30-50(46-27-21-42(36-54)22-28-46)61-52(59)48-9-5-2-6-10-48/h1-22,25-28,49-50H,23-24,29-38H2
InChIKeyJJYRONMISGBJBI-UHFFFAOYSA-N
XLogP14.48
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.16
LogP ≤ 514.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[1-[4-(chloromethyl)phenyl]-3-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]propyl] benzenecarbodithioate;deuterio(fluoro)methane;[3-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]-1-[4-[(3-trimethoxysilylpropylamino)methyl]phenyl]pentyl] benzenecarbodithioate
CID 160837220
[1-phenyl-3-(6-pyridin-2-yl-3-pyridinyl)propyl] benzenecarbodithioate
CID 59015060
bis[(3-phenyl-1-pyridin-4-ylpropyl)sulfanyl]methanethione
CID 58903320
2-(2-phenylmethoxyethoxy)ethoxymethanol
CID 57257914
1-amino-3-phenylmethoxypropan-1-ol
CID 141197140
4-(2-phenylethoxymethyl)benzoic acid
CID 28994595
2-phenylethyl benzenecarbodithioate
CID 23390622
(3S)-1-[(4-methoxyphenyl)methoxy]-5-phenylpentan-3-ol
CID 20758158
5-(2-phenylmethoxyethoxy)pentane-1,3-diol
CID 66870835
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
CID 159227152
CID 159227152
chloromethylbenzene;ruthenium
CID 161305198

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[2-[[4-[3-(benzenecarbonothioylsulfanyl)-3-[4-(chloromethyl)phenyl]propyl]phenyl]methoxy]ethoxy]ethoxymethyl]phenyl]-1-[4-(chloromethyl)phenyl]propyl] benzenecarbodithioate?
The IUPAC name of [3-[4-[2-[2-[[4-[3-(benzenecarbonothioylsulfanyl)-3-[4-(chloromethyl)phenyl]propyl]phenyl]methoxy]ethoxy]ethoxymethyl]phenyl]-1-[4-(chloromethyl)phenyl]propyl] benzenecarbodithioate (CID 121422646) is [3-[4-[2-[2-[[4-[3-(benzenecarbonothioylsulfanyl)-3-[4-(chloromethyl)phenyl]propyl]phenyl]methoxy]ethoxy]ethoxymethyl]phenyl]-1-[4-(chloromethyl)phenyl]propyl] benzenecarbodithioate.
What is the SMILES notation for [3-[4-[2-[2-[[4-[3-(benzenecarbonothioylsulfanyl)-3-[4-(chloromethyl)phenyl]propyl]phenyl]methoxy]ethoxy]ethoxymethyl]phenyl]-1-[4-(chloromethyl)phenyl]propyl] benzenecarbodithioate?
The canonical SMILES for [3-[4-[2-[2-[[4-[3-(benzenecarbonothioylsulfanyl)-3-[4-(chloromethyl)phenyl]propyl]phenyl]methoxy]ethoxy]ethoxymethyl]phenyl]-1-[4-(chloromethyl)phenyl]propyl] benzenecarbodithioate is S=C(SC(CCc1ccc(COCCOCCOCc2ccc(CCC(SC(=S)c3ccccc3)c3ccc(CCl)cc3)cc2)cc1)c1ccc(CCl)cc1)c1ccccc1.
What is the InChIKey of [3-[4-[2-[2-[[4-[3-(benzenecarbonothioylsulfanyl)-3-[4-(chloromethyl)phenyl]propyl]phenyl]methoxy]ethoxy]ethoxymethyl]phenyl]-1-[4-(chloromethyl)phenyl]propyl] benzenecarbodithioate?
The InChIKey is JJYRONMISGBJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52Cl2O3S4/c53-35-41-19-25-45(26-20-41)49(60-51(58)47-7-3-1-4-8-47)29-23-39-11-15-43(16-12-39)37-56-33-31-55-32-34-57-38-44-17-13-40(14-18-44)24-30-50(46-27-21-42(36-54)22-28-46)61-52(59)48-9-5-2-6-10-48/h1-22,25-28,49-50H,23-24,29-38H2.
What are the key properties of [3-[4-[2-[2-[[4-[3-(benzenecarbonothioylsulfanyl)-3-[4-(chloromethyl)phenyl]propyl]phenyl]methoxy]ethoxy]ethoxymethyl]phenyl]-1-[4-(chloromethyl)phenyl]propyl] benzenecarbodithioate?
[3-[4-[2-[2-[[4-[3-(benzenecarbonothioylsulfanyl)-3-[4-(chloromethyl)phenyl]propyl]phenyl]methoxy]ethoxy]ethoxymethyl]phenyl]-1-[4-(chloromethyl)phenyl]propyl] benzenecarbodithioate has a molecular weight of 924.16 g/mol, XLogP of 14.48, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-[2-[[4-[3-(benzenecarbonothioylsulfanyl)-3-[4-(chloromethyl)phenyl]propyl]phenyl]methoxy]ethoxy]ethoxymethyl]phenyl]-1-[4-(chloromethyl)phenyl]propyl] benzenecarbodithioate is sourced from PubChem (CID 121422646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).