4-(2-methylheptan-2-ylsulfanyl)-2-propylphenol

C17H28OS — CID 173100970

IUPAC4-(2-methylheptan-2-ylsulfanyl)-2-propylphenol
SMILESCCCCCC(C)(C)Sc1ccc(O)c(CCC)c1
InChIInChI=1S/C17H28OS/c1-5-7-8-12-17(3,4)19-15-10-11-16(18)14(13-15)9-6-2/h10-11,13,18H,5-9,12H2,1-4H3
InChIKeyCRACXVDWDIKJKN-UHFFFAOYSA-N
MW280.48 g/mol
LogP5.80
Rot. Bonds8

About 4-(2-methylheptan-2-ylsulfanyl)-2-propylphenol

4-(2-methylheptan-2-ylsulfanyl)-2-propylphenol (PubChem CID 173100970) has the molecular formula C17H28OS and a molecular weight of 280.48 g/mol. Its IUPAC name is 4-(2-methylheptan-2-ylsulfanyl)-2-propylphenol.

Molecular Properties

Compound Name4-(2-methylheptan-2-ylsulfanyl)-2-propylphenol
PubChem CID173100970
Molecular FormulaC17H28OS
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Name4-(2-methylheptan-2-ylsulfanyl)-2-propylphenol
SMILESCCCCCC(C)(C)Sc1ccc(O)c(CCC)c1
InChIInChI=1S/C17H28OS/c1-5-7-8-12-17(3,4)19-15-10-11-16(18)14(13-15)9-6-2/h10-11,13,18H,5-9,12H2,1-4H3
InChIKeyCRACXVDWDIKJKN-UHFFFAOYSA-N
XLogP5.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.48
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-(2-methyloctan-2-ylsulfanyl)benzene
CID 142403791
4-[4-(4-hydroxy-3-propylphenyl)heptan-4-yl]-2-propylphenol
CID 71712434
2-propyl-5-(trifluoromethylsulfanyl)phenol
CID 11322305
2-tridecylbenzene-1,4-diol
CID 19033717
4-[1-(4-hydroxy-3-propylphenyl)tetradecyl]-2-propylphenol
CID 172551030
4-nonyl-2-pentylphenol
CID 86162849
CID 70568956
CID 70568956
sodium 2-dodecylbenzene-1,4-diol
CID 23460783
CID 70369806
CID 70369806
2,2-bis(4-hydroxy-3-propylphenyl)propanoic acid
CID 139823282
2-hydroxy-1-(4-hydroxy-3-propylphenyl)-2-methylpropan-1-one
CID 19835265
4-bromo-2-hexylphenol
CID 22134514

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylheptan-2-ylsulfanyl)-2-propylphenol?
The IUPAC name of 4-(2-methylheptan-2-ylsulfanyl)-2-propylphenol (CID 173100970) is 4-(2-methylheptan-2-ylsulfanyl)-2-propylphenol.
What is the SMILES notation for 4-(2-methylheptan-2-ylsulfanyl)-2-propylphenol?
The canonical SMILES for 4-(2-methylheptan-2-ylsulfanyl)-2-propylphenol is CCCCCC(C)(C)Sc1ccc(O)c(CCC)c1.
What is the InChIKey of 4-(2-methylheptan-2-ylsulfanyl)-2-propylphenol?
The InChIKey is CRACXVDWDIKJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28OS/c1-5-7-8-12-17(3,4)19-15-10-11-16(18)14(13-15)9-6-2/h10-11,13,18H,5-9,12H2,1-4H3.
What are the key properties of 4-(2-methylheptan-2-ylsulfanyl)-2-propylphenol?
4-(2-methylheptan-2-ylsulfanyl)-2-propylphenol has a molecular weight of 280.48 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylheptan-2-ylsulfanyl)-2-propylphenol is sourced from PubChem (CID 173100970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).