3-(3-methoxy-3-methylbutoxy)-2-phenylpropane-1-thiol

C15H24O2S — CID 106668916

IUPAC3-(3-methoxy-3-methylbutoxy)-2-phenylpropane-1-thiol
SMILESCOC(C)(C)CCOCC(CS)c1ccccc1
InChIInChI=1S/C15H24O2S/c1-15(2,16-3)9-10-17-11-14(12-18)13-7-5-4-6-8-13/h4-8,14,18H,9-12H2,1-3H3
InChIKeyDFJFRJWLHUQFMZ-UHFFFAOYSA-N
MW268.42 g/mol
LogP3.53
Rot. Bonds8

About 3-(3-methoxy-3-methylbutoxy)-2-phenylpropane-1-thiol

3-(3-methoxy-3-methylbutoxy)-2-phenylpropane-1-thiol (PubChem CID 106668916) has the molecular formula C15H24O2S and a molecular weight of 268.42 g/mol. Its IUPAC name is 3-(3-methoxy-3-methylbutoxy)-2-phenylpropane-1-thiol.

Molecular Properties

Compound Name3-(3-methoxy-3-methylbutoxy)-2-phenylpropane-1-thiol
PubChem CID106668916
Molecular FormulaC15H24O2S
Molecular Weight268.42 g/mol
Exact Mass268.15
IUPAC Name3-(3-methoxy-3-methylbutoxy)-2-phenylpropane-1-thiol
SMILESCOC(C)(C)CCOCC(CS)c1ccccc1
InChIInChI=1S/C15H24O2S/c1-15(2,16-3)9-10-17-11-14(12-18)13-7-5-4-6-8-13/h4-8,14,18H,9-12H2,1-3H3
InChIKeyDFJFRJWLHUQFMZ-UHFFFAOYSA-N
XLogP3.53
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(3-methoxy-3-methylbutoxy)-1-phenylethyl]propan-1-amine
CID 106665291
3-(2,2-difluoroethoxy)-2-phenylpropane-1-thiol
CID 82010530
2-(3-methoxy-3-methylbutoxy)-1-(3-methoxyphenyl)ethanamine
CID 106665334
3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-phenylpropane-1-sulfonamide
CID 115943054
2-(3-methoxy-3-methylbutoxy)-1-naphthalen-1-ylethanamine
CID 106665394
1-(4-tert-butylphenyl)-2-(3-methoxy-3-methylbutoxy)ethanol
CID 106666611
4-methoxy-4-methyl-1-phenylpentan-1-ol
CID 103028375
2-(3-methoxy-3-methylbutoxy)-3-methyl-1-phenylbutan-1-amine
CID 106665422
1-[4-(aminomethyl)phenyl]-2-(3-methoxy-3-methylbutoxy)ethanol
CID 106665153
6-methoxy-6-methyl-N-(2-methylpropyl)-2-phenylheptan-1-amine
CID 103020013
5-methoxy-2,5-dimethyl-1-phenylhexan-1-ol
CID 103036478
3-(3-methoxy-3-methylbutoxy)-2-(methylamino)propanoic acid
CID 106666683

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-3-methylbutoxy)-2-phenylpropane-1-thiol?
The IUPAC name of 3-(3-methoxy-3-methylbutoxy)-2-phenylpropane-1-thiol (CID 106668916) is 3-(3-methoxy-3-methylbutoxy)-2-phenylpropane-1-thiol.
What is the SMILES notation for 3-(3-methoxy-3-methylbutoxy)-2-phenylpropane-1-thiol?
The canonical SMILES for 3-(3-methoxy-3-methylbutoxy)-2-phenylpropane-1-thiol is COC(C)(C)CCOCC(CS)c1ccccc1.
What is the InChIKey of 3-(3-methoxy-3-methylbutoxy)-2-phenylpropane-1-thiol?
The InChIKey is DFJFRJWLHUQFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2S/c1-15(2,16-3)9-10-17-11-14(12-18)13-7-5-4-6-8-13/h4-8,14,18H,9-12H2,1-3H3.
What are the key properties of 3-(3-methoxy-3-methylbutoxy)-2-phenylpropane-1-thiol?
3-(3-methoxy-3-methylbutoxy)-2-phenylpropane-1-thiol has a molecular weight of 268.42 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-3-methylbutoxy)-2-phenylpropane-1-thiol is sourced from PubChem (CID 106668916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).