4-methyl-2,6-bis(pentylsulfanylmethyl)phenol

C19H32OS2 — CID 141259435

IUPAC4-methyl-2,6-bis(pentylsulfanylmethyl)phenol
SMILESCCCCCSCc1cc(C)cc(CSCCCCC)c1O
InChIInChI=1S/C19H32OS2/c1-4-6-8-10-21-14-17-12-16(3)13-18(19(17)20)15-22-11-9-7-5-2/h12-13,20H,4-11,14-15H2,1-3H3
InChIKeyPSZVNNJJRNPXNS-UHFFFAOYSA-N
MW340.60 g/mol
LogP6.55
Rot. Bonds12

About 4-methyl-2,6-bis(pentylsulfanylmethyl)phenol

4-methyl-2,6-bis(pentylsulfanylmethyl)phenol (PubChem CID 141259435) has the molecular formula C19H32OS2 and a molecular weight of 340.60 g/mol. Its IUPAC name is 4-methyl-2,6-bis(pentylsulfanylmethyl)phenol.

Molecular Properties

Compound Name4-methyl-2,6-bis(pentylsulfanylmethyl)phenol
PubChem CID141259435
Molecular FormulaC19H32OS2
Molecular Weight340.60 g/mol
Exact Mass340.19
IUPAC Name4-methyl-2,6-bis(pentylsulfanylmethyl)phenol
SMILESCCCCCSCc1cc(C)cc(CSCCCCC)c1O
InChIInChI=1S/C19H32OS2/c1-4-6-8-10-21-14-17-12-16(3)13-18(19(17)20)15-22-11-9-7-5-2/h12-13,20H,4-11,14-15H2,1-3H3
InChIKeyPSZVNNJJRNPXNS-UHFFFAOYSA-N
XLogP6.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.60
LogP ≤ 56.55
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

4-methyl-2,6-bis(propylsulfanylmethyl)phenol
CID 141259423
4-bromo-2,6-bis(octylsulfanylmethyl)phenol
CID 71398376
4-tert-butyl-2,6-bis(dodecylsulfanylmethyl)phenol
CID 22065460
2,4-bis(decylsulfanylmethyl)-6-methylphenol;2-methyl-4,6-bis(nonylsulfanylmethyl)phenol
CID 89120375
2-methoxy-4,6-bis(octylsulfanylmethyl)phenol
CID 156698134
2-tert-butyl-4,6-bis(octadecylsulfanylmethyl)phenol
CID 22065486
2-methyl-6-(octylsulfanylmethyl)-4-(octylsulfinylmethyl)phenol
CID 19807786
2-hexyl-6-[(3-hexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
CID 3293989
1-[4-hydroxy-3-(pentylsulfanylmethyl)phenyl]ethanone
CID 107752504
2-(2-hydroxy-5-methyl-3-pentylphenyl)-4-methyl-6-pentylphenol
CID 20661068
4-(3-dodecylsulfanylpropyl)-2,6-dimethylphenol
CID 91051445
[2-(pentylsulfanylmethyl)phenyl]boronic acid
CID 107754344

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,6-bis(pentylsulfanylmethyl)phenol?
The IUPAC name of 4-methyl-2,6-bis(pentylsulfanylmethyl)phenol (CID 141259435) is 4-methyl-2,6-bis(pentylsulfanylmethyl)phenol.
What is the SMILES notation for 4-methyl-2,6-bis(pentylsulfanylmethyl)phenol?
The canonical SMILES for 4-methyl-2,6-bis(pentylsulfanylmethyl)phenol is CCCCCSCc1cc(C)cc(CSCCCCC)c1O.
What is the InChIKey of 4-methyl-2,6-bis(pentylsulfanylmethyl)phenol?
The InChIKey is PSZVNNJJRNPXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32OS2/c1-4-6-8-10-21-14-17-12-16(3)13-18(19(17)20)15-22-11-9-7-5-2/h12-13,20H,4-11,14-15H2,1-3H3.
What are the key properties of 4-methyl-2,6-bis(pentylsulfanylmethyl)phenol?
4-methyl-2,6-bis(pentylsulfanylmethyl)phenol has a molecular weight of 340.60 g/mol, XLogP of 6.55, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,6-bis(pentylsulfanylmethyl)phenol is sourced from PubChem (CID 141259435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).