12-sulfanyldodecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate

C19H28O2S5 — CID 101086447

IUPAC12-sulfanyldodecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
SMILESO=C(OCCCCCCCCCCCCS)C1=CSC(=C2SC=CS2)S1
InChIInChI=1S/C19H28O2S5/c20-17(16-15-25-19(26-16)18-23-13-14-24-18)21-11-9-7-5-3-1-2-4-6-8-10-12-22/h13-15,22H,1-12H2
InChIKeyLREBAATVKHHGMB-UHFFFAOYSA-N
MW448.77 g/mol
LogP7.76
Rot. Bonds13

About 12-sulfanyldodecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate

12-sulfanyldodecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate (PubChem CID 101086447) has the molecular formula C19H28O2S5 and a molecular weight of 448.77 g/mol. Its IUPAC name is 12-sulfanyldodecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Name12-sulfanyldodecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
PubChem CID101086447
Molecular FormulaC19H28O2S5
Molecular Weight448.77 g/mol
Exact Mass448.07
IUPAC Name12-sulfanyldodecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
SMILESO=C(OCCCCCCCCCCCCS)C1=CSC(=C2SC=CS2)S1
InChIInChI=1S/C19H28O2S5/c20-17(16-15-25-19(26-16)18-23-13-14-24-18)21-11-9-7-5-3-1-2-4-6-8-10-12-22/h13-15,22H,1-12H2
InChIKeyLREBAATVKHHGMB-UHFFFAOYSA-N
XLogP7.76
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.77
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-Dodecoxyethylsulfanyl)propan-2-ylsulfanyl]ethyl prop-2-enoate
CID 175524786
2-[2-(2-Octoxyethylsulfanyl)propan-2-ylsulfanyl]ethyl prop-2-enoate
CID 176276029
2-[2-(2-Decoxyethylsulfanyl)propan-2-ylsulfanyl]ethyl prop-2-enoate
CID 176276058
6-Sulfanylhexyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate
CID 10556002
12-Sulfanyldodecyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate
CID 10771112
Hexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
CID 14708290
16-Sulfanylhexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
CID 101086446
methyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate
CID 101398877
10-[[2-(1,3-Dithiol-2-ylidene)-1,3-dithiol-4-yl]methoxy]decyl 2-methylprop-2-enoate
CID 101806089

Frequently Asked Questions

What is the IUPAC name of 12-sulfanyldodecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
The IUPAC name of 12-sulfanyldodecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate (CID 101086447) is 12-sulfanyldodecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate.
What is the SMILES notation for 12-sulfanyldodecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
The canonical SMILES for 12-sulfanyldodecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate is O=C(OCCCCCCCCCCCCS)C1=CSC(=C2SC=CS2)S1.
What is the InChIKey of 12-sulfanyldodecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
The InChIKey is LREBAATVKHHGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2S5/c20-17(16-15-25-19(26-16)18-23-13-14-24-18)21-11-9-7-5-3-1-2-4-6-8-10-12-22/h13-15,22H,1-12H2.
What are the key properties of 12-sulfanyldodecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
12-sulfanyldodecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate has a molecular weight of 448.77 g/mol, XLogP of 7.76, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-sulfanyldodecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 101086447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).