3-methyl-4-(1-sulfanyltridecyl)phenol

C20H34OS — CID 88827718

IUPAC3-methyl-4-(1-sulfanyltridecyl)phenol
SMILESCCCCCCCCCCCCC(S)c1ccc(O)cc1C
InChIInChI=1S/C20H34OS/c1-3-4-5-6-7-8-9-10-11-12-13-20(22)19-15-14-18(21)16-17(19)2/h14-16,20-22H,3-13H2,1-2H3
InChIKeyAIXMNNUHYTXJKJ-UHFFFAOYSA-N
MW322.56 g/mol
LogP6.98
Rot. Bonds12

About 3-methyl-4-(1-sulfanyltridecyl)phenol

3-methyl-4-(1-sulfanyltridecyl)phenol (PubChem CID 88827718) has the molecular formula C20H34OS and a molecular weight of 322.56 g/mol. Its IUPAC name is 3-methyl-4-(1-sulfanyltridecyl)phenol.

Molecular Properties

Compound Name3-methyl-4-(1-sulfanyltridecyl)phenol
PubChem CID88827718
Molecular FormulaC20H34OS
Molecular Weight322.56 g/mol
Exact Mass322.23
IUPAC Name3-methyl-4-(1-sulfanyltridecyl)phenol
SMILESCCCCCCCCCCCCC(S)c1ccc(O)cc1C
InChIInChI=1S/C20H34OS/c1-3-4-5-6-7-8-9-10-11-12-13-20(22)19-15-14-18(21)16-17(19)2/h14-16,20-22H,3-13H2,1-2H3
InChIKeyAIXMNNUHYTXJKJ-UHFFFAOYSA-N
XLogP6.98
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.56
LogP ≤ 56.98
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1-sulfanyltridecyl)phenol?
The IUPAC name of 3-methyl-4-(1-sulfanyltridecyl)phenol (CID 88827718) is 3-methyl-4-(1-sulfanyltridecyl)phenol.
What is the SMILES notation for 3-methyl-4-(1-sulfanyltridecyl)phenol?
The canonical SMILES for 3-methyl-4-(1-sulfanyltridecyl)phenol is CCCCCCCCCCCCC(S)c1ccc(O)cc1C.
What is the InChIKey of 3-methyl-4-(1-sulfanyltridecyl)phenol?
The InChIKey is AIXMNNUHYTXJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34OS/c1-3-4-5-6-7-8-9-10-11-12-13-20(22)19-15-14-18(21)16-17(19)2/h14-16,20-22H,3-13H2,1-2H3.
What are the key properties of 3-methyl-4-(1-sulfanyltridecyl)phenol?
3-methyl-4-(1-sulfanyltridecyl)phenol has a molecular weight of 322.56 g/mol, XLogP of 6.98, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1-sulfanyltridecyl)phenol is sourced from PubChem (CID 88827718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).