O-dodecyl 3-(3-dodecoxy-3-sulfanylidenepropyl)sulfanylpropanethioate

C30H58O2S3 — CID 23541105

IUPACO-dodecyl 3-(3-dodecoxy-3-sulfanylidenepropyl)sulfanylpropanethioate
SMILESCCCCCCCCCCCCOC(=S)CCSCCC(=S)OCCCCCCCCCCCC
InChIInChI=1S/C30H58O2S3/c1-3-5-7-9-11-13-15-17-19-21-25-31-29(33)23-27-35-28-24-30(34)32-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
InChIKeyXJJLLVOFKCVSTA-UHFFFAOYSA-N
MW546.99 g/mol
LogP11.03
Rot. Bonds28

About O-dodecyl 3-(3-dodecoxy-3-sulfanylidenepropyl)sulfanylpropanethioate

O-dodecyl 3-(3-dodecoxy-3-sulfanylidenepropyl)sulfanylpropanethioate (PubChem CID 23541105) has the molecular formula C30H58O2S3 and a molecular weight of 546.99 g/mol. Its IUPAC name is O-dodecyl 3-(3-dodecoxy-3-sulfanylidenepropyl)sulfanylpropanethioate.

Molecular Properties

Compound NameO-dodecyl 3-(3-dodecoxy-3-sulfanylidenepropyl)sulfanylpropanethioate
PubChem CID23541105
Molecular FormulaC30H58O2S3
Molecular Weight546.99 g/mol
Exact Mass546.36
IUPAC NameO-dodecyl 3-(3-dodecoxy-3-sulfanylidenepropyl)sulfanylpropanethioate
SMILESCCCCCCCCCCCCOC(=S)CCSCCC(=S)OCCCCCCCCCCCC
InChIInChI=1S/C30H58O2S3/c1-3-5-7-9-11-13-15-17-19-21-25-31-29(33)23-27-35-28-24-30(34)32-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
InChIKeyXJJLLVOFKCVSTA-UHFFFAOYSA-N
XLogP11.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.99
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-dodecyl 3-(3-dodecoxy-3-sulfanylidenepropyl)sulfanylpropanethioate?
The IUPAC name of O-dodecyl 3-(3-dodecoxy-3-sulfanylidenepropyl)sulfanylpropanethioate (CID 23541105) is O-dodecyl 3-(3-dodecoxy-3-sulfanylidenepropyl)sulfanylpropanethioate.
What is the SMILES notation for O-dodecyl 3-(3-dodecoxy-3-sulfanylidenepropyl)sulfanylpropanethioate?
The canonical SMILES for O-dodecyl 3-(3-dodecoxy-3-sulfanylidenepropyl)sulfanylpropanethioate is CCCCCCCCCCCCOC(=S)CCSCCC(=S)OCCCCCCCCCCCC.
What is the InChIKey of O-dodecyl 3-(3-dodecoxy-3-sulfanylidenepropyl)sulfanylpropanethioate?
The InChIKey is XJJLLVOFKCVSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O2S3/c1-3-5-7-9-11-13-15-17-19-21-25-31-29(33)23-27-35-28-24-30(34)32-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3.
What are the key properties of O-dodecyl 3-(3-dodecoxy-3-sulfanylidenepropyl)sulfanylpropanethioate?
O-dodecyl 3-(3-dodecoxy-3-sulfanylidenepropyl)sulfanylpropanethioate has a molecular weight of 546.99 g/mol, XLogP of 11.03, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-dodecyl 3-(3-dodecoxy-3-sulfanylidenepropyl)sulfanylpropanethioate is sourced from PubChem (CID 23541105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).