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

C21H36O5S — CID 159760958

IUPAC1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol
SMILESCOc1ccc(SCC(O)COCCC(C)(C)OCCC(C)(C)OC)cc1
InChIInChI=1S/C21H36O5S/c1-20(2,24-6)12-14-26-21(3,4)11-13-25-15-17(22)16-27-19-9-7-18(23-5)8-10-19/h7-10,17,22H,11-16H2,1-6H3
InChIKeyNEWICYVBFCVZKT-UHFFFAOYSA-N
MW400.58 g/mol
LogP4.17
Rot. Bonds14

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

1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol (PubChem CID 159760958) has the molecular formula C21H36O5S and a molecular weight of 400.58 g/mol. Its IUPAC name is 1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol
PubChem CID159760958
Molecular FormulaC21H36O5S
Molecular Weight400.58 g/mol
Exact Mass400.23
IUPAC Name1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol
SMILESCOc1ccc(SCC(O)COCCC(C)(C)OCCC(C)(C)OC)cc1
InChIInChI=1S/C21H36O5S/c1-20(2,24-6)12-14-26-21(3,4)11-13-25-15-17(22)16-27-19-9-7-18(23-5)8-10-19/h7-10,17,22H,11-16H2,1-6H3
InChIKeyNEWICYVBFCVZKT-UHFFFAOYSA-N
XLogP4.17
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.58
LogP ≤ 54.17
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-methylpentoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol
CID 71243201
1-(2-methoxyethoxy)-3-naphthalen-2-ylsulfanylpropan-2-ol
CID 106992405
1-(2-methoxyethylamino)-3-(4-methoxyphenyl)sulfanylpropan-2-ol
CID 115476235
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
1-butoxy-3-phenylsulfanylpropan-2-ol
CID 12063877
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
2-(3-methoxy-3-methylbutoxy)-1-(3-methoxyphenyl)ethanamine
CID 106665334

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol (CID 159760958) is 1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol is COc1ccc(SCC(O)COCCC(C)(C)OCCC(C)(C)OC)cc1.
What is the InChIKey of 1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol?
The InChIKey is NEWICYVBFCVZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O5S/c1-20(2,24-6)12-14-26-21(3,4)11-13-25-15-17(22)16-27-19-9-7-18(23-5)8-10-19/h7-10,17,22H,11-16H2,1-6H3.
What are the key properties of 1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol?
1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol has a molecular weight of 400.58 g/mol, XLogP of 4.17, 14 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-methylbutoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 159760958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).