1-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol

C22H38O5S — CID 71243201

IUPAC1-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol
SMILESCCC(C)(CCOCC(O)CSc1ccc(OC)cc1)OCCC(C)(C)OC
InChIInChI=1S/C22H38O5S/c1-7-22(4,27-15-12-21(2,3)25-6)13-14-26-16-18(23)17-28-20-10-8-19(24-5)9-11-20/h8-11,18,23H,7,12-17H2,1-6H3
InChIKeyOCAAZIQZFCICNK-UHFFFAOYSA-N
MW414.61 g/mol
LogP4.56
Rot. Bonds15

About 1-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol

1-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol (PubChem CID 71243201) has the molecular formula C22H38O5S and a molecular weight of 414.61 g/mol. Its IUPAC name is 1-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol
PubChem CID71243201
Molecular FormulaC22H38O5S
Molecular Weight414.61 g/mol
Exact Mass414.24
IUPAC Name1-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol
SMILESCCC(C)(CCOCC(O)CSc1ccc(OC)cc1)OCCC(C)(C)OC
InChIInChI=1S/C22H38O5S/c1-7-22(4,27-15-12-21(2,3)25-6)13-14-26-16-18(23)17-28-20-10-8-19(24-5)9-11-20/h8-11,18,23H,7,12-17H2,1-6H3
InChIKeyOCAAZIQZFCICNK-UHFFFAOYSA-N
XLogP4.56
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.61
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol
CID 159760958
1-(2-methoxyethoxy)-3-naphthalen-2-ylsulfanylpropan-2-ol
CID 106992405
1-butoxy-3-phenylsulfanylpropan-2-ol
CID 12063877
1-(2-methoxyethylamino)-3-(4-methoxyphenyl)sulfanylpropan-2-ol
CID 115476235
1-ethoxy-3-(4-propan-2-ylphenyl)sulfanylpropan-2-ol
CID 63933591
1-(4-fluorophenyl)sulfanyl-3-(2-methoxyethoxy)propan-2-ol
CID 106992365
1-chloro-3-(3-methoxy-3-methylbutoxy)propan-2-ol
CID 106665499
4-methoxy-1-(4-methoxyphenyl)-4-methylpentan-1-ol
CID 103028229
1-(4-tert-butylphenyl)-2-(3-methoxy-3-methylbutoxy)ethanol
CID 106666611
4-(2-hydroxy-3-methoxypropyl)sulfanylphenol
CID 63930264
1-(2-methoxyethoxy)-3-pyridin-4-ylsulfanylpropan-2-ol
CID 106992491
(2S)-1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol
CID 34364222

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol (CID 71243201) is 1-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol is CCC(C)(CCOCC(O)CSc1ccc(OC)cc1)OCCC(C)(C)OC.
What is the InChIKey of 1-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol?
The InChIKey is OCAAZIQZFCICNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O5S/c1-7-22(4,27-15-12-21(2,3)25-6)13-14-26-16-18(23)17-28-20-10-8-19(24-5)9-11-20/h8-11,18,23H,7,12-17H2,1-6H3.
What are the key properties of 1-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol?
1-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol has a molecular weight of 414.61 g/mol, XLogP of 4.56, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 71243201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).