2-sulfanyl(1,2-13C2)ethanol

C2H6OS — CID 71308868

IUPAC2-sulfanyl(1,2-13C2)ethanol
SMILESO[13CH2][13CH2]S
InChIInChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2/i1+1,2+1
InChIKeyDGVVWUTYPXICAM-ZDOIIHCHSA-N
MW80.12 g/mol
LogP-0.09
Rot. Bonds1

About 2-sulfanyl(1,2-13C2)ethanol

2-sulfanyl(1,2-13C2)ethanol (PubChem CID 71308868) has the molecular formula C2H6OS and a molecular weight of 80.12 g/mol. Its IUPAC name is 2-sulfanyl(1,2-13C2)ethanol.

Molecular Properties

Compound Name2-sulfanyl(1,2-13C2)ethanol
PubChem CID71308868
Molecular FormulaC2H6OS
Molecular Weight80.12 g/mol
Exact Mass80.02
IUPAC Name2-sulfanyl(1,2-13C2)ethanol
SMILESO[13CH2][13CH2]S
InChIInChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2/i1+1,2+1
InChIKeyDGVVWUTYPXICAM-ZDOIIHCHSA-N
XLogP-0.09
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50080.12
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl(1,2-13C2)ethanol?
The IUPAC name of 2-sulfanyl(1,2-13C2)ethanol (CID 71308868) is 2-sulfanyl(1,2-13C2)ethanol.
What is the SMILES notation for 2-sulfanyl(1,2-13C2)ethanol?
The canonical SMILES for 2-sulfanyl(1,2-13C2)ethanol is O[13CH2][13CH2]S.
What is the InChIKey of 2-sulfanyl(1,2-13C2)ethanol?
The InChIKey is DGVVWUTYPXICAM-ZDOIIHCHSA-N. The full InChI is InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2/i1+1,2+1.
What are the key properties of 2-sulfanyl(1,2-13C2)ethanol?
2-sulfanyl(1,2-13C2)ethanol has a molecular weight of 80.12 g/mol, XLogP of -0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl(1,2-13C2)ethanol is sourced from PubChem (CID 71308868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).