benzylbenzene;methyl 2-[1-(2-cyclohexa-1,3-dien-1-ylsulfanylethyl)imidazol-2-yl]sulfanylacetate

C27H30N2O2S2 — CID 143224740

IUPACbenzylbenzene;methyl 2-[1-(2-cyclohexa-1,3-dien-1-ylsulfanylethyl)imidazol-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nccn1CCSC1=CC=CCC1.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C14H18N2O2S2.C13H12/c1-18-13(17)11-20-14-15-7-8-16(14)9-10-19-12-5-3-2-4-6-12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h2-3,5,7-8H,4,6,9-11H2,1H3;1-10H,11H2
InChIKeyIHSGYVJZDAASAN-UHFFFAOYSA-N
MW478.68 g/mol
LogP6.39
Rot. Bonds9

About benzylbenzene;methyl 2-[1-(2-cyclohexa-1,3-dien-1-ylsulfanylethyl)imidazol-2-yl]sulfanylacetate

benzylbenzene;methyl 2-[1-(2-cyclohexa-1,3-dien-1-ylsulfanylethyl)imidazol-2-yl]sulfanylacetate (PubChem CID 143224740) has the molecular formula C27H30N2O2S2 and a molecular weight of 478.68 g/mol. Its IUPAC name is benzylbenzene;methyl 2-[1-(2-cyclohexa-1,3-dien-1-ylsulfanylethyl)imidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Namebenzylbenzene;methyl 2-[1-(2-cyclohexa-1,3-dien-1-ylsulfanylethyl)imidazol-2-yl]sulfanylacetate
PubChem CID143224740
Molecular FormulaC27H30N2O2S2
Molecular Weight478.68 g/mol
Exact Mass478.17
IUPAC Namebenzylbenzene;methyl 2-[1-(2-cyclohexa-1,3-dien-1-ylsulfanylethyl)imidazol-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nccn1CCSC1=CC=CCC1.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C14H18N2O2S2.C13H12/c1-18-13(17)11-20-14-15-7-8-16(14)9-10-19-12-5-3-2-4-6-12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h2-3,5,7-8H,4,6,9-11H2,1H3;1-10H,11H2
InChIKeyIHSGYVJZDAASAN-UHFFFAOYSA-N
XLogP6.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzylbenzene;methyl 2-[1-(2-cyclohexa-1,3-dien-1-ylsulfanylethyl)imidazol-2-yl]sulfanylacetate?
The IUPAC name of benzylbenzene;methyl 2-[1-(2-cyclohexa-1,3-dien-1-ylsulfanylethyl)imidazol-2-yl]sulfanylacetate (CID 143224740) is benzylbenzene;methyl 2-[1-(2-cyclohexa-1,3-dien-1-ylsulfanylethyl)imidazol-2-yl]sulfanylacetate.
What is the SMILES notation for benzylbenzene;methyl 2-[1-(2-cyclohexa-1,3-dien-1-ylsulfanylethyl)imidazol-2-yl]sulfanylacetate?
The canonical SMILES for benzylbenzene;methyl 2-[1-(2-cyclohexa-1,3-dien-1-ylsulfanylethyl)imidazol-2-yl]sulfanylacetate is COC(=O)CSc1nccn1CCSC1=CC=CCC1.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzylbenzene;methyl 2-[1-(2-cyclohexa-1,3-dien-1-ylsulfanylethyl)imidazol-2-yl]sulfanylacetate?
The InChIKey is IHSGYVJZDAASAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S2.C13H12/c1-18-13(17)11-20-14-15-7-8-16(14)9-10-19-12-5-3-2-4-6-12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h2-3,5,7-8H,4,6,9-11H2,1H3;1-10H,11H2.
What are the key properties of benzylbenzene;methyl 2-[1-(2-cyclohexa-1,3-dien-1-ylsulfanylethyl)imidazol-2-yl]sulfanylacetate?
benzylbenzene;methyl 2-[1-(2-cyclohexa-1,3-dien-1-ylsulfanylethyl)imidazol-2-yl]sulfanylacetate has a molecular weight of 478.68 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;methyl 2-[1-(2-cyclohexa-1,3-dien-1-ylsulfanylethyl)imidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 143224740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).