hexadecyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate

C26H42O2S4 — CID 15212271

IUPAChexadecyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1=C(C)SC(=C2SC(C)=C(C)S2)S1
InChIInChI=1S/C26H42O2S4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-24(27)23-22(4)31-26(32-23)25-29-20(2)21(3)30-25/h5-19H2,1-4H3
InChIKeyCPGBDDHJQZWHDB-UHFFFAOYSA-N
MW514.89 g/mol
LogP10.58
Rot. Bonds16

About hexadecyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate

hexadecyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate (PubChem CID 15212271) has the molecular formula C26H42O2S4 and a molecular weight of 514.89 g/mol. Its IUPAC name is hexadecyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namehexadecyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate
PubChem CID15212271
Molecular FormulaC26H42O2S4
Molecular Weight514.89 g/mol
Exact Mass514.21
IUPAC Namehexadecyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1=C(C)SC(=C2SC(C)=C(C)S2)S1
InChIInChI=1S/C26H42O2S4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-24(27)23-22(4)31-26(32-23)25-29-20(2)21(3)30-25/h5-19H2,1-4H3
InChIKeyCPGBDDHJQZWHDB-UHFFFAOYSA-N
XLogP10.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.89
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Hexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
CID 14708290
dimethyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101398876
hexadecyl (E)-3-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]prop-2-enoate
CID 101663066
Dioctyl 2-(4,5-diethynyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 102183449

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate?
The IUPAC name of hexadecyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate (CID 15212271) is hexadecyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate.
What is the SMILES notation for hexadecyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate?
The canonical SMILES for hexadecyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate is CCCCCCCCCCCCCCCCOC(=O)C1=C(C)SC(=C2SC(C)=C(C)S2)S1.
What is the InChIKey of hexadecyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate?
The InChIKey is CPGBDDHJQZWHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O2S4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-24(27)23-22(4)31-26(32-23)25-29-20(2)21(3)30-25/h5-19H2,1-4H3.
What are the key properties of hexadecyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate?
hexadecyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate has a molecular weight of 514.89 g/mol, XLogP of 10.58, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 15212271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).