1-chloro-2-sulfanylethanol

C2H5ClOS — CID 123518840

IUPAC1-chloro-2-sulfanylethanol
SMILESOC(Cl)CS
InChIInChI=1S/C2H5ClOS/c3-2(4)1-5/h2,4-5H,1H2
InChIKeyXRTYWGBNZUOHFU-UHFFFAOYSA-N
MW112.58 g/mol
LogP0.47
Rot. Bonds1

About 1-chloro-2-sulfanylethanol

1-chloro-2-sulfanylethanol (PubChem CID 123518840) has the molecular formula C2H5ClOS and a molecular weight of 112.58 g/mol. Its IUPAC name is 1-chloro-2-sulfanylethanol.

Molecular Properties

Compound Name1-chloro-2-sulfanylethanol
PubChem CID123518840
Molecular FormulaC2H5ClOS
Molecular Weight112.58 g/mol
Exact Mass111.97
IUPAC Name1-chloro-2-sulfanylethanol
SMILESOC(Cl)CS
InChIInChI=1S/C2H5ClOS/c3-2(4)1-5/h2,4-5H,1H2
InChIKeyXRTYWGBNZUOHFU-UHFFFAOYSA-N
XLogP0.47
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.58
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-sulfanylethanol?
The IUPAC name of 1-chloro-2-sulfanylethanol (CID 123518840) is 1-chloro-2-sulfanylethanol.
What is the SMILES notation for 1-chloro-2-sulfanylethanol?
The canonical SMILES for 1-chloro-2-sulfanylethanol is OC(Cl)CS.
What is the InChIKey of 1-chloro-2-sulfanylethanol?
The InChIKey is XRTYWGBNZUOHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5ClOS/c3-2(4)1-5/h2,4-5H,1H2.
What are the key properties of 1-chloro-2-sulfanylethanol?
1-chloro-2-sulfanylethanol has a molecular weight of 112.58 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-sulfanylethanol is sourced from PubChem (CID 123518840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).