tert-butyl 4-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanylcarbothioylsulfanylmethyl]benzoate

C28H34O4S6 — CID 102343956

IUPACtert-butyl 4-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanylcarbothioylsulfanylmethyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CSC(=S)SCCSC(=S)SCc2ccc(C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H34O4S6/c1-27(2,3)31-23(29)21-11-7-19(8-12-21)17-37-25(33)35-15-16-36-26(34)38-18-20-9-13-22(14-10-20)24(30)32-28(4,5)6/h7-14H,15-18H2,1-6H3
InChIKeyNZJFKYWRDAIGDP-UHFFFAOYSA-N
MW626.98 g/mol
LogP8.80
Rot. Bonds9

About tert-butyl 4-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanylcarbothioylsulfanylmethyl]benzoate

tert-butyl 4-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanylcarbothioylsulfanylmethyl]benzoate (PubChem CID 102343956) has the molecular formula C28H34O4S6 and a molecular weight of 626.98 g/mol. Its IUPAC name is tert-butyl 4-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanylcarbothioylsulfanylmethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanylcarbothioylsulfanylmethyl]benzoate
PubChem CID102343956
Molecular FormulaC28H34O4S6
Molecular Weight626.98 g/mol
Exact Mass626.08
IUPAC Nametert-butyl 4-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanylcarbothioylsulfanylmethyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CSC(=S)SCCSC(=S)SCc2ccc(C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H34O4S6/c1-27(2,3)31-23(29)21-11-7-19(8-12-21)17-37-25(33)35-15-16-36-26(34)38-18-20-9-13-22(14-10-20)24(30)32-28(4,5)6/h7-14H,15-18H2,1-6H3
InChIKeyNZJFKYWRDAIGDP-UHFFFAOYSA-N
XLogP8.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.98
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate
CID 58148672
prop-2-enyl 4-[(4-acetylphenyl)methylsulfanylcarbothioylsulfanylmethyl]benzoate
CID 170385442
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
2-hydroxyethyl 4-(methylsulfanylcarbothioylsulfanylmethyl)benzoate
CID 87163804
tert-butyl 4-(4-acetylsulfanylbut-1-enyl)benzoate
CID 170481035
tert-butyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoate
CID 129218173
tert-butyl 4-[4-(2-aminoethyl)phenoxy]benzoate
CID 69091237
tert-butyl 4-(3-methoxy-3-oxopropyl)benzoate
CID 10422914
tert-butyl 4-[2-(aminomethylamino)ethyl]benzoate
CID 57370866

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanylcarbothioylsulfanylmethyl]benzoate?
The IUPAC name of tert-butyl 4-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanylcarbothioylsulfanylmethyl]benzoate (CID 102343956) is tert-butyl 4-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanylcarbothioylsulfanylmethyl]benzoate.
What is the SMILES notation for tert-butyl 4-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanylcarbothioylsulfanylmethyl]benzoate?
The canonical SMILES for tert-butyl 4-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanylcarbothioylsulfanylmethyl]benzoate is CC(C)(C)OC(=O)c1ccc(CSC(=S)SCCSC(=S)SCc2ccc(C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 4-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanylcarbothioylsulfanylmethyl]benzoate?
The InChIKey is NZJFKYWRDAIGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O4S6/c1-27(2,3)31-23(29)21-11-7-19(8-12-21)17-37-25(33)35-15-16-36-26(34)38-18-20-9-13-22(14-10-20)24(30)32-28(4,5)6/h7-14H,15-18H2,1-6H3.
What are the key properties of tert-butyl 4-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanylcarbothioylsulfanylmethyl]benzoate?
tert-butyl 4-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanylcarbothioylsulfanylmethyl]benzoate has a molecular weight of 626.98 g/mol, XLogP of 8.80, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanylcarbothioylsulfanylmethyl]benzoate is sourced from PubChem (CID 102343956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).