methyl 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate

C26H42O3S2 — CID 15193189

IUPACmethyl 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate
SMILESCCCCCCCCSC(SCC(=O)OC)=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C26H42O3S2/c1-9-10-11-12-13-14-15-30-24(31-18-22(27)29-8)19-16-20(25(2,3)4)23(28)21(17-19)26(5,6)7/h16-17H,9-15,18H2,1-8H3
InChIKeyAXGKFWVMTFSUHP-UHFFFAOYSA-N
MW466.75 g/mol
LogP7.73
Rot. Bonds11

About methyl 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate

methyl 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate (PubChem CID 15193189) has the molecular formula C26H42O3S2 and a molecular weight of 466.75 g/mol. Its IUPAC name is methyl 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate
PubChem CID15193189
Molecular FormulaC26H42O3S2
Molecular Weight466.75 g/mol
Exact Mass466.26
IUPAC Namemethyl 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate
SMILESCCCCCCCCSC(SCC(=O)OC)=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C26H42O3S2/c1-9-10-11-12-13-14-15-30-24(31-18-22(27)29-8)19-16-20(25(2,3)4)23(28)21(17-19)26(5,6)7/h16-17H,9-15,18H2,1-8H3
InChIKeyAXGKFWVMTFSUHP-UHFFFAOYSA-N
XLogP7.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[Bis(octylsulfanyl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
CID 11005697
4-[Bis(octylsulfanyl)methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one
CID 15193190
methyl 2-[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate
CID 134871904
methyl 2-[(E)-[3-methyl-5-(octylsulfanylmethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-octylsulfanylmethyl]sulfanylacetate
CID 134871935
2,4-Ditert-butyl-5-methyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
CID 10449953
methyl 2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(1-methoxy-1-oxopropan-2-yl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylpropanoate
CID 146341443
methyl 3-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-methoxy-3-oxopropyl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylpropanoate
CID 146341450
methyl 2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-methoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylacetate
CID 146341520
Methyl 2-[4-[18-[4-(2-methoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylacetate
CID 153399560
2,6-Ditert-butyl-4-(octylsulfanylmethylidene)cyclohexa-2,5-dien-1-one
CID 11142997

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate?
The IUPAC name of methyl 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate (CID 15193189) is methyl 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate?
The canonical SMILES for methyl 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate is CCCCCCCCSC(SCC(=O)OC)=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of methyl 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate?
The InChIKey is AXGKFWVMTFSUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O3S2/c1-9-10-11-12-13-14-15-30-24(31-18-22(27)29-8)19-16-20(25(2,3)4)23(28)21(17-19)26(5,6)7/h16-17H,9-15,18H2,1-8H3.
What are the key properties of methyl 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate?
methyl 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate has a molecular weight of 466.75 g/mol, XLogP of 7.73, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate is sourced from PubChem (CID 15193189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).