ethane-1,2-dithiol;propane-1,3-diol

C5H14O2S2 — CID 87872678

IUPACethane-1,2-dithiol;propane-1,3-diol
SMILESOCCCO.SCCS
InChIInChI=1S/C3H8O2.C2H6S2/c4-2-1-3-5;3-1-2-4/h4-5H,1-3H2;3-4H,1-2H2
InChIKeyCDZNWLJAVHXTIL-UHFFFAOYSA-N
MW170.30 g/mol
LogP0.21
Rot. Bonds3

About ethane-1,2-dithiol;propane-1,3-diol

ethane-1,2-dithiol;propane-1,3-diol (PubChem CID 87872678) has the molecular formula C5H14O2S2 and a molecular weight of 170.30 g/mol. Its IUPAC name is ethane-1,2-dithiol;propane-1,3-diol.

Molecular Properties

Compound Nameethane-1,2-dithiol;propane-1,3-diol
PubChem CID87872678
Molecular FormulaC5H14O2S2
Molecular Weight170.30 g/mol
Exact Mass170.04
IUPAC Nameethane-1,2-dithiol;propane-1,3-diol
SMILESOCCCO.SCCS
InChIInChI=1S/C3H8O2.C2H6S2/c4-2-1-3-5;3-1-2-4/h4-5H,1-3H2;3-4H,1-2H2
InChIKeyCDZNWLJAVHXTIL-UHFFFAOYSA-N
XLogP0.21
TPSA40.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 ethane-1,2-dithiol;propane-1,3-diol?
The IUPAC name of ethane-1,2-dithiol;propane-1,3-diol (CID 87872678) is ethane-1,2-dithiol;propane-1,3-diol.
What is the SMILES notation for ethane-1,2-dithiol;propane-1,3-diol?
The canonical SMILES for ethane-1,2-dithiol;propane-1,3-diol is OCCCO.SCCS.
What is the InChIKey of ethane-1,2-dithiol;propane-1,3-diol?
The InChIKey is CDZNWLJAVHXTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2.C2H6S2/c4-2-1-3-5;3-1-2-4/h4-5H,1-3H2;3-4H,1-2H2.
What are the key properties of ethane-1,2-dithiol;propane-1,3-diol?
ethane-1,2-dithiol;propane-1,3-diol has a molecular weight of 170.30 g/mol, XLogP of 0.21, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-dithiol;propane-1,3-diol is sourced from PubChem (CID 87872678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).