bis(diethylcarbamothioic S-acid);sulfur dioxide

C10H22N2O4S3 — CID 174191714

IUPACbis(diethylcarbamothioic S-acid);sulfur dioxide
SMILESCCN(CC)C(=O)S.CCN(CC)C(=O)S.O=S=O
InChIInChI=1S/2C5H11NOS.O2S/c2*1-3-6(4-2)5(7)8;1-3-2/h2*3-4H2,1-2H3,(H,7,8);
InChIKeyIRTXBRZAQOFFTL-UHFFFAOYSA-N
MW330.50 g/mol
LogP2.09
Rot. Bonds4

About bis(diethylcarbamothioic S-acid);sulfur dioxide

bis(diethylcarbamothioic S-acid);sulfur dioxide (PubChem CID 174191714) has the molecular formula C10H22N2O4S3 and a molecular weight of 330.50 g/mol. Its IUPAC name is bis(diethylcarbamothioic S-acid);sulfur dioxide.

Molecular Properties

Compound Namebis(diethylcarbamothioic S-acid);sulfur dioxide
PubChem CID174191714
Molecular FormulaC10H22N2O4S3
Molecular Weight330.50 g/mol
Exact Mass330.07
IUPAC Namebis(diethylcarbamothioic S-acid);sulfur dioxide
SMILESCCN(CC)C(=O)S.CCN(CC)C(=O)S.O=S=O
InChIInChI=1S/2C5H11NOS.O2S/c2*1-3-6(4-2)5(7)8;1-3-2/h2*3-4H2,1-2H3,(H,7,8);
InChIKeyIRTXBRZAQOFFTL-UHFFFAOYSA-N
XLogP2.09
TPSA74.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(diethylcarbamothioic S-acid);sulfur dioxide?
The IUPAC name of bis(diethylcarbamothioic S-acid);sulfur dioxide (CID 174191714) is bis(diethylcarbamothioic S-acid);sulfur dioxide.
What is the SMILES notation for bis(diethylcarbamothioic S-acid);sulfur dioxide?
The canonical SMILES for bis(diethylcarbamothioic S-acid);sulfur dioxide is CCN(CC)C(=O)S.CCN(CC)C(=O)S.O=S=O.
What is the InChIKey of bis(diethylcarbamothioic S-acid);sulfur dioxide?
The InChIKey is IRTXBRZAQOFFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H11NOS.O2S/c2*1-3-6(4-2)5(7)8;1-3-2/h2*3-4H2,1-2H3,(H,7,8);.
What are the key properties of bis(diethylcarbamothioic S-acid);sulfur dioxide?
bis(diethylcarbamothioic S-acid);sulfur dioxide has a molecular weight of 330.50 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diethylcarbamothioic S-acid);sulfur dioxide is sourced from PubChem (CID 174191714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).