4-[[(2E)-2-[cyano(isocyano)methylidene]-4-[4-(2,2-dimethylbutanoyloxy)butoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]butyl 2,2-dimethylbutanoate

C31H42N2O6S2 — CID 176804746

IUPAC4-[[(2E)-2-[cyano(isocyano)methylidene]-4-[4-(2,2-dimethylbutanoyloxy)butoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]butyl 2,2-dimethylbutanoate
SMILES[C-]#[N+]/C(C#N)=C1\Sc2c(OCCCCOC(=O)C(C)(C)CC)cc(C)c(OCCCCOC(=O)C(C)(C)CC)c2S1
InChIInChI=1S/C31H42N2O6S2/c1-9-30(4,5)28(34)38-17-13-11-15-36-23-19-21(3)24(26-25(23)40-27(41-26)22(20-32)33-8)37-16-12-14-18-39-29(35)31(6,7)10-2/h19H,9-18H2,1-7H3/b27-22+
InChIKeyHRIUBHNSWFZIPQ-HPNDGRJYSA-N
MW602.82 g/mol
LogP8.08
Rot. Bonds16

About 4-[[(2E)-2-[cyano(isocyano)methylidene]-4-[4-(2,2-dimethylbutanoyloxy)butoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]butyl 2,2-dimethylbutanoate

4-[[(2E)-2-[cyano(isocyano)methylidene]-4-[4-(2,2-dimethylbutanoyloxy)butoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]butyl 2,2-dimethylbutanoate (PubChem CID 176804746) has the molecular formula C31H42N2O6S2 and a molecular weight of 602.82 g/mol. Its IUPAC name is 4-[[(2E)-2-[cyano(isocyano)methylidene]-4-[4-(2,2-dimethylbutanoyloxy)butoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]butyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-[[(2E)-2-[cyano(isocyano)methylidene]-4-[4-(2,2-dimethylbutanoyloxy)butoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]butyl 2,2-dimethylbutanoate
PubChem CID176804746
Molecular FormulaC31H42N2O6S2
Molecular Weight602.82 g/mol
Exact Mass602.25
IUPAC Name4-[[(2E)-2-[cyano(isocyano)methylidene]-4-[4-(2,2-dimethylbutanoyloxy)butoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]butyl 2,2-dimethylbutanoate
SMILES[C-]#[N+]/C(C#N)=C1\Sc2c(OCCCCOC(=O)C(C)(C)CC)cc(C)c(OCCCCOC(=O)C(C)(C)CC)c2S1
InChIInChI=1S/C31H42N2O6S2/c1-9-30(4,5)28(34)38-17-13-11-15-36-23-19-21(3)24(26-25(23)40-27(41-26)22(20-32)33-8)37-16-12-14-18-39-29(35)31(6,7)10-2/h19H,9-18H2,1-7H3/b27-22+
InChIKeyHRIUBHNSWFZIPQ-HPNDGRJYSA-N
XLogP8.08
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.82
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2E)-2-[cyano(isocyano)methylidene]-4-[4-(2,2-dimethylbutanoyloxy)butoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]butyl 2,2-dimethylbutanoate?
The IUPAC name of 4-[[(2E)-2-[cyano(isocyano)methylidene]-4-[4-(2,2-dimethylbutanoyloxy)butoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]butyl 2,2-dimethylbutanoate (CID 176804746) is 4-[[(2E)-2-[cyano(isocyano)methylidene]-4-[4-(2,2-dimethylbutanoyloxy)butoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]butyl 2,2-dimethylbutanoate.
What is the SMILES notation for 4-[[(2E)-2-[cyano(isocyano)methylidene]-4-[4-(2,2-dimethylbutanoyloxy)butoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]butyl 2,2-dimethylbutanoate?
The canonical SMILES for 4-[[(2E)-2-[cyano(isocyano)methylidene]-4-[4-(2,2-dimethylbutanoyloxy)butoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]butyl 2,2-dimethylbutanoate is [C-]#[N+]/C(C#N)=C1\Sc2c(OCCCCOC(=O)C(C)(C)CC)cc(C)c(OCCCCOC(=O)C(C)(C)CC)c2S1.
What is the InChIKey of 4-[[(2E)-2-[cyano(isocyano)methylidene]-4-[4-(2,2-dimethylbutanoyloxy)butoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]butyl 2,2-dimethylbutanoate?
The InChIKey is HRIUBHNSWFZIPQ-HPNDGRJYSA-N. The full InChI is InChI=1S/C31H42N2O6S2/c1-9-30(4,5)28(34)38-17-13-11-15-36-23-19-21(3)24(26-25(23)40-27(41-26)22(20-32)33-8)37-16-12-14-18-39-29(35)31(6,7)10-2/h19H,9-18H2,1-7H3/b27-22+.
What are the key properties of 4-[[(2E)-2-[cyano(isocyano)methylidene]-4-[4-(2,2-dimethylbutanoyloxy)butoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]butyl 2,2-dimethylbutanoate?
4-[[(2E)-2-[cyano(isocyano)methylidene]-4-[4-(2,2-dimethylbutanoyloxy)butoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]butyl 2,2-dimethylbutanoate has a molecular weight of 602.82 g/mol, XLogP of 8.08, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E)-2-[cyano(isocyano)methylidene]-4-[4-(2,2-dimethylbutanoyloxy)butoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]butyl 2,2-dimethylbutanoate is sourced from PubChem (CID 176804746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).