2,6-didodecyl-4-nonyl-3-(sulfanylmethyl)phenol

C40H74OS — CID 151617325

IUPAC2,6-didodecyl-4-nonyl-3-(sulfanylmethyl)phenol
SMILESCCCCCCCCCCCCc1cc(CCCCCCCCC)c(CS)c(CCCCCCCCCCCC)c1O
InChIInChI=1S/C40H74OS/c1-4-7-10-13-16-18-20-23-26-29-32-37-34-36(31-28-25-22-15-12-9-6-3)39(35-42)38(40(37)41)33-30-27-24-21-19-17-14-11-8-5-2/h34,41-42H,4-33,35H2,1-3H3
InChIKeyQNUCFIZZDYDMSW-UHFFFAOYSA-N
MW603.10 g/mol
LogP14.04
Rot. Bonds31

About 2,6-didodecyl-4-nonyl-3-(sulfanylmethyl)phenol

2,6-didodecyl-4-nonyl-3-(sulfanylmethyl)phenol (PubChem CID 151617325) has the molecular formula C40H74OS and a molecular weight of 603.10 g/mol. Its IUPAC name is 2,6-didodecyl-4-nonyl-3-(sulfanylmethyl)phenol.

Molecular Properties

Compound Name2,6-didodecyl-4-nonyl-3-(sulfanylmethyl)phenol
PubChem CID151617325
Molecular FormulaC40H74OS
Molecular Weight603.10 g/mol
Exact Mass602.55
IUPAC Name2,6-didodecyl-4-nonyl-3-(sulfanylmethyl)phenol
SMILESCCCCCCCCCCCCc1cc(CCCCCCCCC)c(CS)c(CCCCCCCCCCCC)c1O
InChIInChI=1S/C40H74OS/c1-4-7-10-13-16-18-20-23-26-29-32-37-34-36(31-28-25-22-15-12-9-6-3)39(35-42)38(40(37)41)33-30-27-24-21-19-17-14-11-8-5-2/h34,41-42H,4-33,35H2,1-3H3
InChIKeyQNUCFIZZDYDMSW-UHFFFAOYSA-N
XLogP14.04
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.10
LogP ≤ 514.04
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

2,3,5-triheptylbenzene-1,4-diol
CID 139946372
2,3,5-tri(nonyl)benzene-1,4-diol
CID 139946381
2-ethyl-4-methyl-6-octylbenzene-1,3-diol
CID 154087783
2,4,6-tributyl-3-sulfanylphenol
CID 123276718
4-butyl-3,5-dipentylbenzene-1,2-diol
CID 87876480
4-ethyl-3,6-dipentylbenzene-1,2-diol
CID 87912054
2,6-di(undecyl)benzene-1,4-diol
CID 139946395
2,6-di(tridecyl)benzene-1,4-diol
CID 19033571
3-butyl-6-methyl-4-pentylbenzene-1,2-diol
CID 87875378
2,3,4,5-tetradodecylphenol
CID 21465809
5-butyl-4-pentyl-3-propylbenzene-1,2-diol
CID 87874763
2,4,6-triheptylphenol
CID 139692303

Frequently Asked Questions

What is the IUPAC name of 2,6-didodecyl-4-nonyl-3-(sulfanylmethyl)phenol?
The IUPAC name of 2,6-didodecyl-4-nonyl-3-(sulfanylmethyl)phenol (CID 151617325) is 2,6-didodecyl-4-nonyl-3-(sulfanylmethyl)phenol.
What is the SMILES notation for 2,6-didodecyl-4-nonyl-3-(sulfanylmethyl)phenol?
The canonical SMILES for 2,6-didodecyl-4-nonyl-3-(sulfanylmethyl)phenol is CCCCCCCCCCCCc1cc(CCCCCCCCC)c(CS)c(CCCCCCCCCCCC)c1O.
What is the InChIKey of 2,6-didodecyl-4-nonyl-3-(sulfanylmethyl)phenol?
The InChIKey is QNUCFIZZDYDMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74OS/c1-4-7-10-13-16-18-20-23-26-29-32-37-34-36(31-28-25-22-15-12-9-6-3)39(35-42)38(40(37)41)33-30-27-24-21-19-17-14-11-8-5-2/h34,41-42H,4-33,35H2,1-3H3.
What are the key properties of 2,6-didodecyl-4-nonyl-3-(sulfanylmethyl)phenol?
2,6-didodecyl-4-nonyl-3-(sulfanylmethyl)phenol has a molecular weight of 603.10 g/mol, XLogP of 14.04, 31 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-didodecyl-4-nonyl-3-(sulfanylmethyl)phenol is sourced from PubChem (CID 151617325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).