3-(4-ethylsulfinylphenoxy)-3-methylbutan-1-ol

C13H20O3S — CID 139639259

IUPAC3-(4-ethylsulfinylphenoxy)-3-methylbutan-1-ol
SMILESCCS(=O)c1ccc(OC(C)(C)CCO)cc1
InChIInChI=1S/C13H20O3S/c1-4-17(15)12-7-5-11(6-8-12)16-13(2,3)9-10-14/h5-8,14H,4,9-10H2,1-3H3
InChIKeyMVRJNFQHTVZGFT-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.35
Rot. Bonds6

About 3-(4-ethylsulfinylphenoxy)-3-methylbutan-1-ol

3-(4-ethylsulfinylphenoxy)-3-methylbutan-1-ol (PubChem CID 139639259) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-(4-ethylsulfinylphenoxy)-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-(4-ethylsulfinylphenoxy)-3-methylbutan-1-ol
PubChem CID139639259
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name3-(4-ethylsulfinylphenoxy)-3-methylbutan-1-ol
SMILESCCS(=O)c1ccc(OC(C)(C)CCO)cc1
InChIInChI=1S/C13H20O3S/c1-4-17(15)12-7-5-11(6-8-12)16-13(2,3)9-10-14/h5-8,14H,4,9-10H2,1-3H3
InChIKeyMVRJNFQHTVZGFT-UHFFFAOYSA-N
XLogP2.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-4-(4-hydroxy-2-methylbutan-2-yl)oxybenzenesulfinamide
CID 139639198
3-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-1-ol
CID 139638560
3-[4-[2-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]propan-2-yl]phenoxy]-3-methylbutan-1-ol
CID 142891336
3-methyl-3-phenoxybutan-1-ol
CID 59317089
3-methyl-3-(4-methylsulfonylphenoxy)butan-1-ol
CID 139638640
3-methyl-3-pyridin-4-yloxybutan-1-ol
CID 139639068
methyl 4-(4-hydroxy-2-methylbutan-2-yl)oxybenzenesulfonate
CID 139638904
N-tert-butyl-4-(4-hydroxy-2-methylbutan-2-yl)oxybenzamide
CID 134534514
1-[3-methyl-3-(4-pentylsulfinylphenoxy)butyl]piperazine
CID 139638768
1-[(S)-ethylsulfinyl]-4-fluorobenzene
CID 92979290
1-methyl-4-(2-methylpentan-2-yloxy)benzene
CID 163980020
1-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione
CID 139542633

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylsulfinylphenoxy)-3-methylbutan-1-ol?
The IUPAC name of 3-(4-ethylsulfinylphenoxy)-3-methylbutan-1-ol (CID 139639259) is 3-(4-ethylsulfinylphenoxy)-3-methylbutan-1-ol.
What is the SMILES notation for 3-(4-ethylsulfinylphenoxy)-3-methylbutan-1-ol?
The canonical SMILES for 3-(4-ethylsulfinylphenoxy)-3-methylbutan-1-ol is CCS(=O)c1ccc(OC(C)(C)CCO)cc1.
What is the InChIKey of 3-(4-ethylsulfinylphenoxy)-3-methylbutan-1-ol?
The InChIKey is MVRJNFQHTVZGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-4-17(15)12-7-5-11(6-8-12)16-13(2,3)9-10-14/h5-8,14H,4,9-10H2,1-3H3.
What are the key properties of 3-(4-ethylsulfinylphenoxy)-3-methylbutan-1-ol?
3-(4-ethylsulfinylphenoxy)-3-methylbutan-1-ol has a molecular weight of 256.37 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylsulfinylphenoxy)-3-methylbutan-1-ol is sourced from PubChem (CID 139639259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).