carbonothioic O,S-acid;bis(ethane-1,2-diol)

C5H14O6S — CID 174753400

IUPACcarbonothioic O,S-acid;bis(ethane-1,2-diol)
SMILESO=C(O)S.OCCO.OCCO
InChIInChI=1S/2C2H6O2.CH2O2S/c2*3-1-2-4;2-1(3)4/h2*3-4H,1-2H2;4H,(H,2,3)
InChIKeyMWPKMLOXODIDHQ-UHFFFAOYSA-N
MW202.23 g/mol
LogP-1.46
Rot. Bonds2

About carbonothioic O,S-acid;bis(ethane-1,2-diol)

carbonothioic O,S-acid;bis(ethane-1,2-diol) (PubChem CID 174753400) has the molecular formula C5H14O6S and a molecular weight of 202.23 g/mol. Its IUPAC name is carbonothioic O,S-acid;bis(ethane-1,2-diol).

Molecular Properties

Compound Namecarbonothioic O,S-acid;bis(ethane-1,2-diol)
PubChem CID174753400
Molecular FormulaC5H14O6S
Molecular Weight202.23 g/mol
Exact Mass202.05
IUPAC Namecarbonothioic O,S-acid;bis(ethane-1,2-diol)
SMILESO=C(O)S.OCCO.OCCO
InChIInChI=1S/2C2H6O2.CH2O2S/c2*3-1-2-4;2-1(3)4/h2*3-4H,1-2H2;4H,(H,2,3)
InChIKeyMWPKMLOXODIDHQ-UHFFFAOYSA-N
XLogP-1.46
TPSA118.22 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500202.23
LogP ≤ 5-1.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

carbonothioic O,S-acid
CID 173160462
ethane-1,2-diol;oxalic acid
CID 87112589
ethane-1,2-diol;bis(2-sulfanylacetic acid);hydrate
CID 175262329
ethane-1,2-diol;2-hydroxyacetic acid;stibane
CID 174707857
carbonic acid;propan-1-ol
CID 87687313
tris(but-2-enedioic acid);ethane-1,2-diol
CID 158068742
tetrakis((Z)-but-2-enedioic acid);ethane-1,2-diol
CID 175057251
bis(2-chloroacetic acid);ethane-1,2-diol
CID 71439919
bis(ethane-1,2-diol);bis(propan-2-one)
CID 158462178
2,2-dimethylpropane;ethane-1,2-diol;bis(2-sulfanylacetic acid)
CID 174575627
3-hydroxypropanethioic S-acid;hydrate
CID 174291288
dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid)
CID 173073218

Frequently Asked Questions

What is the IUPAC name of carbonothioic O,S-acid;bis(ethane-1,2-diol)?
The IUPAC name of carbonothioic O,S-acid;bis(ethane-1,2-diol) (CID 174753400) is carbonothioic O,S-acid;bis(ethane-1,2-diol).
What is the SMILES notation for carbonothioic O,S-acid;bis(ethane-1,2-diol)?
The canonical SMILES for carbonothioic O,S-acid;bis(ethane-1,2-diol) is O=C(O)S.OCCO.OCCO.
What is the InChIKey of carbonothioic O,S-acid;bis(ethane-1,2-diol)?
The InChIKey is MWPKMLOXODIDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H6O2.CH2O2S/c2*3-1-2-4;2-1(3)4/h2*3-4H,1-2H2;4H,(H,2,3).
What are the key properties of carbonothioic O,S-acid;bis(ethane-1,2-diol)?
carbonothioic O,S-acid;bis(ethane-1,2-diol) has a molecular weight of 202.23 g/mol, XLogP of -1.46, 2 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbonothioic O,S-acid;bis(ethane-1,2-diol) is sourced from PubChem (CID 174753400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).