[(2E)-2-[1-isocyano-2-(3-methoxy-3-methylbutoxy)-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate

C32H43NO5S2 — CID 123375810

IUPAC[(2E)-2-[1-isocyano-2-(3-methoxy-3-methylbutoxy)-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
SMILES[C-]#[N+]/C(C(=O)OCCC(C)(C)OC)=C1\Sc2c(C)ccc(OC(=O)C3CCC(C4CCC(CC)CC4)CC3)c2S1
InChIInChI=1S/C32H43NO5S2/c1-7-21-9-11-22(12-10-21)23-13-15-24(16-14-23)29(34)38-25-17-8-20(2)27-28(25)40-31(39-27)26(33-5)30(35)37-19-18-32(3,4)36-6/h8,17,21-24H,7,9-16,18-19H2,1-4,6H3/b31-26+
InChIKeyPIXHFAGTFBOHHR-GKPLWNPISA-N
MW585.83 g/mol
LogP8.57
Rot. Bonds9

About [(2E)-2-[1-isocyano-2-(3-methoxy-3-methylbutoxy)-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate

[(2E)-2-[1-isocyano-2-(3-methoxy-3-methylbutoxy)-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 123375810) has the molecular formula C32H43NO5S2 and a molecular weight of 585.83 g/mol. Its IUPAC name is [(2E)-2-[1-isocyano-2-(3-methoxy-3-methylbutoxy)-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(2E)-2-[1-isocyano-2-(3-methoxy-3-methylbutoxy)-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID123375810
Molecular FormulaC32H43NO5S2
Molecular Weight585.83 g/mol
Exact Mass585.26
IUPAC Name[(2E)-2-[1-isocyano-2-(3-methoxy-3-methylbutoxy)-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
SMILES[C-]#[N+]/C(C(=O)OCCC(C)(C)OC)=C1\Sc2c(C)ccc(OC(=O)C3CCC(C4CCC(CC)CC4)CC3)c2S1
InChIInChI=1S/C32H43NO5S2/c1-7-21-9-11-22(12-10-21)23-13-15-24(16-14-23)29(34)38-25-17-8-20(2)27-28(25)40-31(39-27)26(33-5)30(35)37-19-18-32(3,4)36-6/h8,17,21-24H,7,9-16,18-19H2,1-4,6H3/b31-26+
InChIKeyPIXHFAGTFBOHHR-GKPLWNPISA-N
XLogP8.57
TPSA66.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.83
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[1-isocyano-2-(3-methoxy-3-methylbutoxy)-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [(2E)-2-[1-isocyano-2-(3-methoxy-3-methylbutoxy)-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate (CID 123375810) is [(2E)-2-[1-isocyano-2-(3-methoxy-3-methylbutoxy)-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [(2E)-2-[1-isocyano-2-(3-methoxy-3-methylbutoxy)-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [(2E)-2-[1-isocyano-2-(3-methoxy-3-methylbutoxy)-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate is [C-]#[N+]/C(C(=O)OCCC(C)(C)OC)=C1\Sc2c(C)ccc(OC(=O)C3CCC(C4CCC(CC)CC4)CC3)c2S1.
What is the InChIKey of [(2E)-2-[1-isocyano-2-(3-methoxy-3-methylbutoxy)-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is PIXHFAGTFBOHHR-GKPLWNPISA-N. The full InChI is InChI=1S/C32H43NO5S2/c1-7-21-9-11-22(12-10-21)23-13-15-24(16-14-23)29(34)38-25-17-8-20(2)27-28(25)40-31(39-27)26(33-5)30(35)37-19-18-32(3,4)36-6/h8,17,21-24H,7,9-16,18-19H2,1-4,6H3/b31-26+.
What are the key properties of [(2E)-2-[1-isocyano-2-(3-methoxy-3-methylbutoxy)-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate?
[(2E)-2-[1-isocyano-2-(3-methoxy-3-methylbutoxy)-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 585.83 g/mol, XLogP of 8.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[1-isocyano-2-(3-methoxy-3-methylbutoxy)-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 123375810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).