2-methylsulfanyloxyethanol

C3H8O2S — CID 23525608

IUPAC2-methylsulfanyloxyethanol
SMILESCSOCCO
InChIInChI=1S/C3H8O2S/c1-6-5-3-2-4/h4H,2-3H2,1H3
InChIKeyTXIHLBBPRIREOG-UHFFFAOYSA-N
MW108.16 g/mol
LogP0.27
Rot. Bonds3

About 2-methylsulfanyloxyethanol

2-methylsulfanyloxyethanol (PubChem CID 23525608) has the molecular formula C3H8O2S and a molecular weight of 108.16 g/mol. Its IUPAC name is 2-methylsulfanyloxyethanol.

Molecular Properties

Compound Name2-methylsulfanyloxyethanol
PubChem CID23525608
Molecular FormulaC3H8O2S
Molecular Weight108.16 g/mol
Exact Mass108.02
IUPAC Name2-methylsulfanyloxyethanol
SMILESCSOCCO
InChIInChI=1S/C3H8O2S/c1-6-5-3-2-4/h4H,2-3H2,1H3
InChIKeyTXIHLBBPRIREOG-UHFFFAOYSA-N
XLogP0.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.16
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyloxyethanol?
The IUPAC name of 2-methylsulfanyloxyethanol (CID 23525608) is 2-methylsulfanyloxyethanol.
What is the SMILES notation for 2-methylsulfanyloxyethanol?
The canonical SMILES for 2-methylsulfanyloxyethanol is CSOCCO.
What is the InChIKey of 2-methylsulfanyloxyethanol?
The InChIKey is TXIHLBBPRIREOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2S/c1-6-5-3-2-4/h4H,2-3H2,1H3.
What are the key properties of 2-methylsulfanyloxyethanol?
2-methylsulfanyloxyethanol has a molecular weight of 108.16 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyloxyethanol is sourced from PubChem (CID 23525608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).