2-dodecoxy-3-dodecylsulfanylpropan-1-ol

C27H56O2S — CID 15839504

IUPAC2-dodecoxy-3-dodecylsulfanylpropan-1-ol
SMILESCCCCCCCCCCCCOC(CO)CSCCCCCCCCCCCC
InChIInChI=1S/C27H56O2S/c1-3-5-7-9-11-13-15-17-19-21-23-29-27(25-28)26-30-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3
InChIKeyINLYMEQWIBGCFY-UHFFFAOYSA-N
MW444.81 g/mol
LogP8.94
Rot. Bonds26

About 2-dodecoxy-3-dodecylsulfanylpropan-1-ol

2-dodecoxy-3-dodecylsulfanylpropan-1-ol (PubChem CID 15839504) has the molecular formula C27H56O2S and a molecular weight of 444.81 g/mol. Its IUPAC name is 2-dodecoxy-3-dodecylsulfanylpropan-1-ol.

Molecular Properties

Compound Name2-dodecoxy-3-dodecylsulfanylpropan-1-ol
PubChem CID15839504
Molecular FormulaC27H56O2S
Molecular Weight444.81 g/mol
Exact Mass444.40
IUPAC Name2-dodecoxy-3-dodecylsulfanylpropan-1-ol
SMILESCCCCCCCCCCCCOC(CO)CSCCCCCCCCCCCC
InChIInChI=1S/C27H56O2S/c1-3-5-7-9-11-13-15-17-19-21-23-29-27(25-28)26-30-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3
InChIKeyINLYMEQWIBGCFY-UHFFFAOYSA-N
XLogP8.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.81
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 61574
CID 61574
CID 54586701
CID 54586701
CID 127052423
CID 127052423
CID 16218281
CID 16218281
CID 71456300
CID 71456300
CID 71459978
CID 71459978
CID 245962
CID 245962
CID 16218300
CID 16218300
CID 14522776
CID 14522776
CID 20495042
CID 20495042
CID 20495043
CID 20495043
CID 44544120
CID 44544120

Frequently Asked Questions

What is the IUPAC name of 2-dodecoxy-3-dodecylsulfanylpropan-1-ol?
The IUPAC name of 2-dodecoxy-3-dodecylsulfanylpropan-1-ol (CID 15839504) is 2-dodecoxy-3-dodecylsulfanylpropan-1-ol.
What is the SMILES notation for 2-dodecoxy-3-dodecylsulfanylpropan-1-ol?
The canonical SMILES for 2-dodecoxy-3-dodecylsulfanylpropan-1-ol is CCCCCCCCCCCCOC(CO)CSCCCCCCCCCCCC.
What is the InChIKey of 2-dodecoxy-3-dodecylsulfanylpropan-1-ol?
The InChIKey is INLYMEQWIBGCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56O2S/c1-3-5-7-9-11-13-15-17-19-21-23-29-27(25-28)26-30-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3.
What are the key properties of 2-dodecoxy-3-dodecylsulfanylpropan-1-ol?
2-dodecoxy-3-dodecylsulfanylpropan-1-ol has a molecular weight of 444.81 g/mol, XLogP of 8.94, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-3-dodecylsulfanylpropan-1-ol is sourced from PubChem (CID 15839504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).