6-ethyl-3-methyl-2,4-bis(octylsulfanyl)phenol;2-methyl-6-(octylsulfanylmethyl)phenol

C41H70O2S3 — CID 87880977

IUPAC6-ethyl-3-methyl-2,4-bis(octylsulfanyl)phenol;2-methyl-6-(octylsulfanylmethyl)phenol
SMILESCCCCCCCCSCc1cccc(C)c1O.CCCCCCCCSc1cc(CC)c(O)c(SCCCCCCCC)c1C
InChIInChI=1S/C25H44OS2.C16H26OS/c1-5-8-10-12-14-16-18-27-23-20-22(7-3)24(26)25(21(23)4)28-19-17-15-13-11-9-6-2;1-3-4-5-6-7-8-12-18-13-15-11-9-10-14(2)16(15)17/h20,26H,5-19H2,1-4H3;9-11,17H,3-8,12-13H2,1-2H3
InChIKeySQOYHKMNFOZRQD-UHFFFAOYSA-N
MW691.21 g/mol
LogP14.46
Rot. Bonds26

About 6-ethyl-3-methyl-2,4-bis(octylsulfanyl)phenol;2-methyl-6-(octylsulfanylmethyl)phenol

6-ethyl-3-methyl-2,4-bis(octylsulfanyl)phenol;2-methyl-6-(octylsulfanylmethyl)phenol (PubChem CID 87880977) has the molecular formula C41H70O2S3 and a molecular weight of 691.21 g/mol. Its IUPAC name is 6-ethyl-3-methyl-2,4-bis(octylsulfanyl)phenol;2-methyl-6-(octylsulfanylmethyl)phenol.

Molecular Properties

Compound Name6-ethyl-3-methyl-2,4-bis(octylsulfanyl)phenol;2-methyl-6-(octylsulfanylmethyl)phenol
PubChem CID87880977
Molecular FormulaC41H70O2S3
Molecular Weight691.21 g/mol
Exact Mass690.45
IUPAC Name6-ethyl-3-methyl-2,4-bis(octylsulfanyl)phenol;2-methyl-6-(octylsulfanylmethyl)phenol
SMILESCCCCCCCCSCc1cccc(C)c1O.CCCCCCCCSc1cc(CC)c(O)c(SCCCCCCCC)c1C
InChIInChI=1S/C25H44OS2.C16H26OS/c1-5-8-10-12-14-16-18-27-23-20-22(7-3)24(26)25(21(23)4)28-19-17-15-13-11-9-6-2;1-3-4-5-6-7-8-12-18-13-15-11-9-10-14(2)16(15)17/h20,26H,5-19H2,1-4H3;9-11,17H,3-8,12-13H2,1-2H3
InChIKeySQOYHKMNFOZRQD-UHFFFAOYSA-N
XLogP14.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.21
LogP ≤ 514.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-ethyl-3-methyl-2,4-bis(octylsulfanyl)phenol;2-methyl-6-(octylsulfanylmethyl)phenol?
The IUPAC name of 6-ethyl-3-methyl-2,4-bis(octylsulfanyl)phenol;2-methyl-6-(octylsulfanylmethyl)phenol (CID 87880977) is 6-ethyl-3-methyl-2,4-bis(octylsulfanyl)phenol;2-methyl-6-(octylsulfanylmethyl)phenol.
What is the SMILES notation for 6-ethyl-3-methyl-2,4-bis(octylsulfanyl)phenol;2-methyl-6-(octylsulfanylmethyl)phenol?
The canonical SMILES for 6-ethyl-3-methyl-2,4-bis(octylsulfanyl)phenol;2-methyl-6-(octylsulfanylmethyl)phenol is CCCCCCCCSCc1cccc(C)c1O.CCCCCCCCSc1cc(CC)c(O)c(SCCCCCCCC)c1C.
What is the InChIKey of 6-ethyl-3-methyl-2,4-bis(octylsulfanyl)phenol;2-methyl-6-(octylsulfanylmethyl)phenol?
The InChIKey is SQOYHKMNFOZRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44OS2.C16H26OS/c1-5-8-10-12-14-16-18-27-23-20-22(7-3)24(26)25(21(23)4)28-19-17-15-13-11-9-6-2;1-3-4-5-6-7-8-12-18-13-15-11-9-10-14(2)16(15)17/h20,26H,5-19H2,1-4H3;9-11,17H,3-8,12-13H2,1-2H3.
What are the key properties of 6-ethyl-3-methyl-2,4-bis(octylsulfanyl)phenol;2-methyl-6-(octylsulfanylmethyl)phenol?
6-ethyl-3-methyl-2,4-bis(octylsulfanyl)phenol;2-methyl-6-(octylsulfanylmethyl)phenol has a molecular weight of 691.21 g/mol, XLogP of 14.46, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-methyl-2,4-bis(octylsulfanyl)phenol;2-methyl-6-(octylsulfanylmethyl)phenol is sourced from PubChem (CID 87880977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).