1-(2-hydroxyethylsulfanyl)-2-methylbutan-2-ol

C7H16O2S — CID 114495238

IUPAC1-(2-hydroxyethylsulfanyl)-2-methylbutan-2-ol
SMILESCCC(C)(O)CSCCO
InChIInChI=1S/C7H16O2S/c1-3-7(2,9)6-10-5-4-8/h8-9H,3-6H2,1-2H3
InChIKeyOPVCEZRABOINFL-UHFFFAOYSA-N
MW164.27 g/mol
LogP0.87
Rot. Bonds5

About 1-(2-hydroxyethylsulfanyl)-2-methylbutan-2-ol

1-(2-hydroxyethylsulfanyl)-2-methylbutan-2-ol (PubChem CID 114495238) has the molecular formula C7H16O2S and a molecular weight of 164.27 g/mol. Its IUPAC name is 1-(2-hydroxyethylsulfanyl)-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-(2-hydroxyethylsulfanyl)-2-methylbutan-2-ol
PubChem CID114495238
Molecular FormulaC7H16O2S
Molecular Weight164.27 g/mol
Exact Mass164.09
IUPAC Name1-(2-hydroxyethylsulfanyl)-2-methylbutan-2-ol
SMILESCCC(C)(O)CSCCO
InChIInChI=1S/C7H16O2S/c1-3-7(2,9)6-10-5-4-8/h8-9H,3-6H2,1-2H3
InChIKeyOPVCEZRABOINFL-UHFFFAOYSA-N
XLogP0.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-2-methylpropyl)sulfanyl-2-methylbutan-2-ol
CID 114494302
1-(4-hydroxybutan-2-ylsulfanyl)-2-methylbutan-2-ol
CID 114495244
(2R)-2-amino-3-(2-hydroxy-2-methylbutyl)sulfanylpropanoic acid
CID 104930585
azane;3-methylpentan-3-ol
CID 87107560
hafnium;3-methylpentan-3-ol
CID 154175223
2-(2-ethylsulfanylethylsulfanyl)ethanol
CID 528228
1-(2-hydroxyethylsulfanyl)-3,3-dimethylbutan-2-one
CID 43225024
2-methyl-1-thiophen-2-ylsulfanylbutan-2-ol
CID 114496150
2-(2-ethyl-2-hydroxybutyl)sulfanyl-2-methylpropanoic acid
CID 114491469
2-(3-methoxy-3-methylbutyl)sulfanylethanol
CID 102975050
2-pentadecylsulfanylethanol
CID 13120338
2-methyl-1-propylsulfanylbut-3-yn-2-ol
CID 86080126

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethylsulfanyl)-2-methylbutan-2-ol?
The IUPAC name of 1-(2-hydroxyethylsulfanyl)-2-methylbutan-2-ol (CID 114495238) is 1-(2-hydroxyethylsulfanyl)-2-methylbutan-2-ol.
What is the SMILES notation for 1-(2-hydroxyethylsulfanyl)-2-methylbutan-2-ol?
The canonical SMILES for 1-(2-hydroxyethylsulfanyl)-2-methylbutan-2-ol is CCC(C)(O)CSCCO.
What is the InChIKey of 1-(2-hydroxyethylsulfanyl)-2-methylbutan-2-ol?
The InChIKey is OPVCEZRABOINFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2S/c1-3-7(2,9)6-10-5-4-8/h8-9H,3-6H2,1-2H3.
What are the key properties of 1-(2-hydroxyethylsulfanyl)-2-methylbutan-2-ol?
1-(2-hydroxyethylsulfanyl)-2-methylbutan-2-ol has a molecular weight of 164.27 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethylsulfanyl)-2-methylbutan-2-ol is sourced from PubChem (CID 114495238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).