2-dodecylphenoxathiine

C24H32OS — CID 15084417

IUPAC2-dodecylphenoxathiine
SMILESCCCCCCCCCCCCc1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C24H32OS/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-18-22-24(19-20)26-23-16-13-12-15-21(23)25-22/h12-13,15-19H,2-11,14H2,1H3
InChIKeyGJDMURWWGFIKAS-UHFFFAOYSA-N
MW368.59 g/mol
LogP8.41
Rot. Bonds11

About 2-dodecylphenoxathiine

2-dodecylphenoxathiine (PubChem CID 15084417) has the molecular formula C24H32OS and a molecular weight of 368.59 g/mol. Its IUPAC name is 2-dodecylphenoxathiine.

Molecular Properties

Compound Name2-dodecylphenoxathiine
PubChem CID15084417
Molecular FormulaC24H32OS
Molecular Weight368.59 g/mol
Exact Mass368.22
IUPAC Name2-dodecylphenoxathiine
SMILESCCCCCCCCCCCCc1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C24H32OS/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-18-22-24(19-20)26-23-16-13-12-15-21(23)25-22/h12-13,15-19H,2-11,14H2,1H3
InChIKeyGJDMURWWGFIKAS-UHFFFAOYSA-N
XLogP8.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.59
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dodecylphenoxathiine?
The IUPAC name of 2-dodecylphenoxathiine (CID 15084417) is 2-dodecylphenoxathiine.
What is the SMILES notation for 2-dodecylphenoxathiine?
The canonical SMILES for 2-dodecylphenoxathiine is CCCCCCCCCCCCc1ccc2c(c1)Sc1ccccc1O2.
What is the InChIKey of 2-dodecylphenoxathiine?
The InChIKey is GJDMURWWGFIKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32OS/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-18-22-24(19-20)26-23-16-13-12-15-21(23)25-22/h12-13,15-19H,2-11,14H2,1H3.
What are the key properties of 2-dodecylphenoxathiine?
2-dodecylphenoxathiine has a molecular weight of 368.59 g/mol, XLogP of 8.41, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylphenoxathiine is sourced from PubChem (CID 15084417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).