2-dodecyl-3-(10-sulfanyldecyl)phenol

C28H50OS — CID 151416798

IUPAC2-dodecyl-3-(10-sulfanyldecyl)phenol
SMILESCCCCCCCCCCCCc1c(O)cccc1CCCCCCCCCCS
InChIInChI=1S/C28H50OS/c1-2-3-4-5-6-7-8-12-15-18-23-27-26(22-20-24-28(27)29)21-17-14-11-9-10-13-16-19-25-30/h20,22,24,29-30H,2-19,21,23,25H2,1H3
InChIKeyOZRRIUBASOMBLK-UHFFFAOYSA-N
MW434.77 g/mol
LogP9.45
Rot. Bonds21

About 2-dodecyl-3-(10-sulfanyldecyl)phenol

2-dodecyl-3-(10-sulfanyldecyl)phenol (PubChem CID 151416798) has the molecular formula C28H50OS and a molecular weight of 434.77 g/mol. Its IUPAC name is 2-dodecyl-3-(10-sulfanyldecyl)phenol.

Molecular Properties

Compound Name2-dodecyl-3-(10-sulfanyldecyl)phenol
PubChem CID151416798
Molecular FormulaC28H50OS
Molecular Weight434.77 g/mol
Exact Mass434.36
IUPAC Name2-dodecyl-3-(10-sulfanyldecyl)phenol
SMILESCCCCCCCCCCCCc1c(O)cccc1CCCCCCCCCCS
InChIInChI=1S/C28H50OS/c1-2-3-4-5-6-7-8-12-15-18-23-27-26(22-20-24-28(27)29)21-17-14-11-9-10-13-16-19-25-30/h20,22,24,29-30H,2-19,21,23,25H2,1H3
InChIKeyOZRRIUBASOMBLK-UHFFFAOYSA-N
XLogP9.45
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.77
LogP ≤ 59.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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2-butyl-3-hexylphenol
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3-butyl-2-hexylphenol
CID 66867063
3-dodecyl-2-nonylphenol;phosphorous acid
CID 71149565
3-ethyl-2-octylphenol
CID 66867297
2-(hydroxymethyl)-3-icosylphenol
CID 54519550
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2-dihexyl-3-methylbenzene
CID 15920121
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
2-pentylbenzene-1,3-diol
CID 15007741

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-3-(10-sulfanyldecyl)phenol?
The IUPAC name of 2-dodecyl-3-(10-sulfanyldecyl)phenol (CID 151416798) is 2-dodecyl-3-(10-sulfanyldecyl)phenol.
What is the SMILES notation for 2-dodecyl-3-(10-sulfanyldecyl)phenol?
The canonical SMILES for 2-dodecyl-3-(10-sulfanyldecyl)phenol is CCCCCCCCCCCCc1c(O)cccc1CCCCCCCCCCS.
What is the InChIKey of 2-dodecyl-3-(10-sulfanyldecyl)phenol?
The InChIKey is OZRRIUBASOMBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50OS/c1-2-3-4-5-6-7-8-12-15-18-23-27-26(22-20-24-28(27)29)21-17-14-11-9-10-13-16-19-25-30/h20,22,24,29-30H,2-19,21,23,25H2,1H3.
What are the key properties of 2-dodecyl-3-(10-sulfanyldecyl)phenol?
2-dodecyl-3-(10-sulfanyldecyl)phenol has a molecular weight of 434.77 g/mol, XLogP of 9.45, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-3-(10-sulfanyldecyl)phenol is sourced from PubChem (CID 151416798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).