2-dodecylsulfanyltetradecan-1-ol

C26H54OS — CID 23171959

IUPAC2-dodecylsulfanyltetradecan-1-ol
SMILESCCCCCCCCCCCCSC(CO)CCCCCCCCCCCC
InChIInChI=1S/C26H54OS/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-27)28-24-22-20-18-16-14-12-10-8-6-4-2/h26-27H,3-25H2,1-2H3
InChIKeyTTXSGRGCVPAARD-UHFFFAOYSA-N
MW414.78 g/mol
LogP9.31
Rot. Bonds24

About 2-dodecylsulfanyltetradecan-1-ol

2-dodecylsulfanyltetradecan-1-ol (PubChem CID 23171959) has the molecular formula C26H54OS and a molecular weight of 414.78 g/mol. Its IUPAC name is 2-dodecylsulfanyltetradecan-1-ol.

Molecular Properties

Compound Name2-dodecylsulfanyltetradecan-1-ol
PubChem CID23171959
Molecular FormulaC26H54OS
Molecular Weight414.78 g/mol
Exact Mass414.39
IUPAC Name2-dodecylsulfanyltetradecan-1-ol
SMILESCCCCCCCCCCCCSC(CO)CCCCCCCCCCCC
InChIInChI=1S/C26H54OS/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-27)28-24-22-20-18-16-14-12-10-8-6-4-2/h26-27H,3-25H2,1-2H3
InChIKeyTTXSGRGCVPAARD-UHFFFAOYSA-N
XLogP9.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.78
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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8-heptadecan-8-ylsulfanylheptadecane
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3-dodecan-6-ylsulfanylpropanoic acid
CID 174771221
(2R)-2-(dodecylsulfanylmethyl)dodecan-1-ol
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Frequently Asked Questions

What is the IUPAC name of 2-dodecylsulfanyltetradecan-1-ol?
The IUPAC name of 2-dodecylsulfanyltetradecan-1-ol (CID 23171959) is 2-dodecylsulfanyltetradecan-1-ol.
What is the SMILES notation for 2-dodecylsulfanyltetradecan-1-ol?
The canonical SMILES for 2-dodecylsulfanyltetradecan-1-ol is CCCCCCCCCCCCSC(CO)CCCCCCCCCCCC.
What is the InChIKey of 2-dodecylsulfanyltetradecan-1-ol?
The InChIKey is TTXSGRGCVPAARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54OS/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-27)28-24-22-20-18-16-14-12-10-8-6-4-2/h26-27H,3-25H2,1-2H3.
What are the key properties of 2-dodecylsulfanyltetradecan-1-ol?
2-dodecylsulfanyltetradecan-1-ol has a molecular weight of 414.78 g/mol, XLogP of 9.31, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylsulfanyltetradecan-1-ol is sourced from PubChem (CID 23171959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).