ethane-1,1-dithiol;ethane-1,2-dithiol;phenol

C10H18OS4 — CID 158840178

IUPACethane-1,1-dithiol;ethane-1,2-dithiol;phenol
SMILESCC(S)S.Oc1ccccc1.SCCS
InChIInChI=1S/C6H6O.2C2H6S2/c7-6-4-2-1-3-5-6;1-2(3)4;3-1-2-4/h1-5,7H;2-4H,1H3;3-4H,1-2H2
InChIKeyIYDIOOLYGUNEML-UHFFFAOYSA-N
MW282.52 g/mol
LogP3.43
Rot. Bonds1

About ethane-1,1-dithiol;ethane-1,2-dithiol;phenol

ethane-1,1-dithiol;ethane-1,2-dithiol;phenol (PubChem CID 158840178) has the molecular formula C10H18OS4 and a molecular weight of 282.52 g/mol. Its IUPAC name is ethane-1,1-dithiol;ethane-1,2-dithiol;phenol.

Molecular Properties

Compound Nameethane-1,1-dithiol;ethane-1,2-dithiol;phenol
PubChem CID158840178
Molecular FormulaC10H18OS4
Molecular Weight282.52 g/mol
Exact Mass282.02
IUPAC Nameethane-1,1-dithiol;ethane-1,2-dithiol;phenol
SMILESCC(S)S.Oc1ccccc1.SCCS
InChIInChI=1S/C6H6O.2C2H6S2/c7-6-4-2-1-3-5-6;1-2(3)4;3-1-2-4/h1-5,7H;2-4H,1H3;3-4H,1-2H2
InChIKeyIYDIOOLYGUNEML-UHFFFAOYSA-N
XLogP3.43
TPSA20.23 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.52
LogP ≤ 53.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane-1,1-dithiol;ethane-1,2-dithiol;phenol?
The IUPAC name of ethane-1,1-dithiol;ethane-1,2-dithiol;phenol (CID 158840178) is ethane-1,1-dithiol;ethane-1,2-dithiol;phenol.
What is the SMILES notation for ethane-1,1-dithiol;ethane-1,2-dithiol;phenol?
The canonical SMILES for ethane-1,1-dithiol;ethane-1,2-dithiol;phenol is CC(S)S.Oc1ccccc1.SCCS.
What is the InChIKey of ethane-1,1-dithiol;ethane-1,2-dithiol;phenol?
The InChIKey is IYDIOOLYGUNEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O.2C2H6S2/c7-6-4-2-1-3-5-6;1-2(3)4;3-1-2-4/h1-5,7H;2-4H,1H3;3-4H,1-2H2.
What are the key properties of ethane-1,1-dithiol;ethane-1,2-dithiol;phenol?
ethane-1,1-dithiol;ethane-1,2-dithiol;phenol has a molecular weight of 282.52 g/mol, XLogP of 3.43, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,1-dithiol;ethane-1,2-dithiol;phenol is sourced from PubChem (CID 158840178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).