2-(3,4-dimethoxyphenyl)sulfanylpropan-2-ol

C11H16O3S — CID 117034552

IUPAC2-(3,4-dimethoxyphenyl)sulfanylpropan-2-ol
SMILESCOc1ccc(SC(C)(C)O)cc1OC
InChIInChI=1S/C11H16O3S/c1-11(2,12)15-8-5-6-9(13-3)10(7-8)14-4/h5-7,12H,1-4H3
InChIKeyGLVCVFLUAKBLMX-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.52
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)sulfanylpropan-2-ol

2-(3,4-dimethoxyphenyl)sulfanylpropan-2-ol (PubChem CID 117034552) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)sulfanylpropan-2-ol
PubChem CID117034552
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name2-(3,4-dimethoxyphenyl)sulfanylpropan-2-ol
SMILESCOc1ccc(SC(C)(C)O)cc1OC
InChIInChI=1S/C11H16O3S/c1-11(2,12)15-8-5-6-9(13-3)10(7-8)14-4/h5-7,12H,1-4H3
InChIKeyGLVCVFLUAKBLMX-UHFFFAOYSA-N
XLogP2.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.52
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

2-(3,4-dimethoxyphenyl)-3,3-dimethylbutan-2-ol
CID 113302772
2-(3-chloro-4-methoxyphenyl)sulfanyl-2-methylpropan-1-ol
CID 116852264
[4-(3,4-dimethoxyphenyl)sulfanyl-2-methoxyphenyl] acetate
CID 122520347
1-(3,4-dimethoxyphenyl)sulfanylcyclopropan-1-amine
CID 117035855
1-bromo-3-(3,4-dimethoxyphenyl)-1,1-difluoro-2-methylpropan-2-ol
CID 107140181
2-methoxy-5-(trifluoromethylsulfanyl)aniline
CID 155258853
1-(3,4-dimethoxyphenyl)-1-phenylethanol
CID 55116125
1-methoxy-4-methylsulfanyl-2-(trifluoromethoxy)benzene
CID 170999445
2-amino-3-(3,4-dimethoxyphenyl)sulfanylpropanoic acid
CID 117034715
1-(3,4-dimethoxyphenyl)-1-(3-fluorophenyl)ethanol
CID 62787268
2-(3-chloro-4-methoxyphenyl)sulfanyl-2-methylpropan-1-amine
CID 116853482
calcium;3,4-dimethoxybenzenesulfonic acid;hydride
CID 174743928

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)sulfanylpropan-2-ol?
The IUPAC name of 2-(3,4-dimethoxyphenyl)sulfanylpropan-2-ol (CID 117034552) is 2-(3,4-dimethoxyphenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)sulfanylpropan-2-ol?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)sulfanylpropan-2-ol is COc1ccc(SC(C)(C)O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)sulfanylpropan-2-ol?
The InChIKey is GLVCVFLUAKBLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-11(2,12)15-8-5-6-9(13-3)10(7-8)14-4/h5-7,12H,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)sulfanylpropan-2-ol?
2-(3,4-dimethoxyphenyl)sulfanylpropan-2-ol has a molecular weight of 228.31 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 117034552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).