3-[4-(tert-butylsulfanylmethoxy)-3-methoxyphenyl]pentan-3-ol

C17H28O3S — CID 143366032

IUPAC3-[4-(tert-butylsulfanylmethoxy)-3-methoxyphenyl]pentan-3-ol
SMILESCCC(O)(CC)c1ccc(OCSC(C)(C)C)c(OC)c1
InChIInChI=1S/C17H28O3S/c1-7-17(18,8-2)13-9-10-14(15(11-13)19-6)20-12-21-16(3,4)5/h9-11,18H,7-8,12H2,1-6H3
InChIKeyWQPFEIBVBFCPLE-UHFFFAOYSA-N
MW312.48 g/mol
LogP4.57
Rot. Bonds7

About 3-[4-(tert-butylsulfanylmethoxy)-3-methoxyphenyl]pentan-3-ol

3-[4-(tert-butylsulfanylmethoxy)-3-methoxyphenyl]pentan-3-ol (PubChem CID 143366032) has the molecular formula C17H28O3S and a molecular weight of 312.48 g/mol. Its IUPAC name is 3-[4-(tert-butylsulfanylmethoxy)-3-methoxyphenyl]pentan-3-ol.

Molecular Properties

Compound Name3-[4-(tert-butylsulfanylmethoxy)-3-methoxyphenyl]pentan-3-ol
PubChem CID143366032
Molecular FormulaC17H28O3S
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Name3-[4-(tert-butylsulfanylmethoxy)-3-methoxyphenyl]pentan-3-ol
SMILESCCC(O)(CC)c1ccc(OCSC(C)(C)C)c(OC)c1
InChIInChI=1S/C17H28O3S/c1-7-17(18,8-2)13-9-10-14(15(11-13)19-6)20-12-21-16(3,4)5/h9-11,18H,7-8,12H2,1-6H3
InChIKeyWQPFEIBVBFCPLE-UHFFFAOYSA-N
XLogP4.57
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]pentan-3-ol;4-(3-hydroxypentan-3-yl)-2-methoxyphenol
CID 161115589
2-(3,4-dimethoxyphenyl)-3,3-dimethylbutan-2-ol
CID 113302772
3-(2-methoxy-5-methylphenyl)pentan-3-ol
CID 62796425
(2R)-2-(4-methoxy-3-methylphenyl)butan-2-ol
CID 97294196
1-amino-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
CID 118323033
3-(3-bromo-4-methoxyphenyl)-3-hydroxypentanoic acid
CID 82050101
1,1-bis(3,4-dimethoxyphenyl)prop-2-yn-1-ol
CID 20771267
1-amino-2-(3-ethoxy-4-methoxyphenyl)propan-2-ol
CID 19358537
1-(3,4-dimethoxyphenyl)-1-(2-methoxyphenyl)ethanol
CID 62788494
2-methoxy-5-(2-methylpentan-2-yl)phenol
CID 23093288
1-cyclobutyl-2-(3,4-dimethoxyphenyl)propan-2-ol
CID 113490189
4-[2-(2-ethyl-2-methylbutoxy)propan-2-yl]-1,2-dimethoxybenzene
CID 142285797

Frequently Asked Questions

What is the IUPAC name of 3-[4-(tert-butylsulfanylmethoxy)-3-methoxyphenyl]pentan-3-ol?
The IUPAC name of 3-[4-(tert-butylsulfanylmethoxy)-3-methoxyphenyl]pentan-3-ol (CID 143366032) is 3-[4-(tert-butylsulfanylmethoxy)-3-methoxyphenyl]pentan-3-ol.
What is the SMILES notation for 3-[4-(tert-butylsulfanylmethoxy)-3-methoxyphenyl]pentan-3-ol?
The canonical SMILES for 3-[4-(tert-butylsulfanylmethoxy)-3-methoxyphenyl]pentan-3-ol is CCC(O)(CC)c1ccc(OCSC(C)(C)C)c(OC)c1.
What is the InChIKey of 3-[4-(tert-butylsulfanylmethoxy)-3-methoxyphenyl]pentan-3-ol?
The InChIKey is WQPFEIBVBFCPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3S/c1-7-17(18,8-2)13-9-10-14(15(11-13)19-6)20-12-21-16(3,4)5/h9-11,18H,7-8,12H2,1-6H3.
What are the key properties of 3-[4-(tert-butylsulfanylmethoxy)-3-methoxyphenyl]pentan-3-ol?
3-[4-(tert-butylsulfanylmethoxy)-3-methoxyphenyl]pentan-3-ol has a molecular weight of 312.48 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(tert-butylsulfanylmethoxy)-3-methoxyphenyl]pentan-3-ol is sourced from PubChem (CID 143366032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).