6-(2,3,5-trimethylphenoxy)hexane-1-thiol

C15H24OS — CID 2304768

IUPAC6-(2,3,5-trimethylphenoxy)hexane-1-thiol
SMILESCc1cc(C)c(C)c(OCCCCCCS)c1
InChIInChI=1S/C15H24OS/c1-12-10-13(2)14(3)15(11-12)16-8-6-4-5-7-9-17/h10-11,17H,4-9H2,1-3H3
InChIKeyJHKZXTMLMRIMJU-UHFFFAOYSA-N
MW252.42 g/mol
LogP4.48
Rot. Bonds7

About 6-(2,3,5-trimethylphenoxy)hexane-1-thiol

6-(2,3,5-trimethylphenoxy)hexane-1-thiol (PubChem CID 2304768) has the molecular formula C15H24OS and a molecular weight of 252.42 g/mol. Its IUPAC name is 6-(2,3,5-trimethylphenoxy)hexane-1-thiol.

Molecular Properties

Compound Name6-(2,3,5-trimethylphenoxy)hexane-1-thiol
PubChem CID2304768
Molecular FormulaC15H24OS
Molecular Weight252.42 g/mol
Exact Mass252.15
IUPAC Name6-(2,3,5-trimethylphenoxy)hexane-1-thiol
SMILESCc1cc(C)c(C)c(OCCCCCCS)c1
InChIInChI=1S/C15H24OS/c1-12-10-13(2)14(3)15(11-12)16-8-6-4-5-7-9-17/h10-11,17H,4-9H2,1-3H3
InChIKeyJHKZXTMLMRIMJU-UHFFFAOYSA-N
XLogP4.48
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.42
LogP ≤ 54.48
H-Bond Donors ≤ 51
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

N-tert-butyl-5-(2,3,5-trimethylphenoxy)pentan-1-amine
CID 63497364
1-[4-(2,3,5-trimethylphenoxy)butyl]pyrrolidin-1-ium
CID 2057664
N-propyl-3-(2,3,5-trimethylphenoxy)propan-1-amine
CID 29016141
1-ethyl-4-[4-(2,3,5-trimethylphenoxy)butyl]piperazine
CID 2216167
2-[2-(2,3,5-trimethylphenoxy)ethoxy]ethanol
CID 61076408
1-[4-(2,3,5-trimethylphenoxy)butyl]imidazole
CID 2843850
2,2-dimethyl-5-(2,3,5-trimethylphenoxy)pentanenitrile
CID 65257217
1-[3-(2,3,5-trimethylphenoxy)propyl]piperidine
CID 2057820
5-(5-bromo-2-methylphenoxy)pentane-1-thiol
CID 107287321
tert-butyl-[2-(2,3,5-trimethylphenoxy)ethyl]azanium
CID 2262255
6-(5-fluoro-2-methylphenoxy)hexane-1-thiol
CID 102988847
4-(2-methylphenoxy)butane-1-thiol
CID 2063623

Frequently Asked Questions

What is the IUPAC name of 6-(2,3,5-trimethylphenoxy)hexane-1-thiol?
The IUPAC name of 6-(2,3,5-trimethylphenoxy)hexane-1-thiol (CID 2304768) is 6-(2,3,5-trimethylphenoxy)hexane-1-thiol.
What is the SMILES notation for 6-(2,3,5-trimethylphenoxy)hexane-1-thiol?
The canonical SMILES for 6-(2,3,5-trimethylphenoxy)hexane-1-thiol is Cc1cc(C)c(C)c(OCCCCCCS)c1.
What is the InChIKey of 6-(2,3,5-trimethylphenoxy)hexane-1-thiol?
The InChIKey is JHKZXTMLMRIMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24OS/c1-12-10-13(2)14(3)15(11-12)16-8-6-4-5-7-9-17/h10-11,17H,4-9H2,1-3H3.
What are the key properties of 6-(2,3,5-trimethylphenoxy)hexane-1-thiol?
6-(2,3,5-trimethylphenoxy)hexane-1-thiol has a molecular weight of 252.42 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,5-trimethylphenoxy)hexane-1-thiol is sourced from PubChem (CID 2304768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).