2-(diethylcarbamothioylsulfanyl)ethanesulfonic acid

C7H15NO3S3 — CID 3014360

IUPAC2-(diethylcarbamothioylsulfanyl)ethanesulfonic acid
SMILESCCN(CC)C(=S)SCCS(=O)(=O)O
InChIInChI=1S/C7H15NO3S3/c1-3-8(4-2)7(12)13-5-6-14(9,10)11/h3-6H2,1-2H3,(H,9,10,11)
InChIKeyXGEYWPMONHFRSV-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.23
Rot. Bonds5

About 2-(diethylcarbamothioylsulfanyl)ethanesulfonic acid

2-(diethylcarbamothioylsulfanyl)ethanesulfonic acid (PubChem CID 3014360) has the molecular formula C7H15NO3S3 and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-(diethylcarbamothioylsulfanyl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(diethylcarbamothioylsulfanyl)ethanesulfonic acid
PubChem CID3014360
Molecular FormulaC7H15NO3S3
Molecular Weight257.40 g/mol
Exact Mass257.02
IUPAC Name2-(diethylcarbamothioylsulfanyl)ethanesulfonic acid
SMILESCCN(CC)C(=S)SCCS(=O)(=O)O
InChIInChI=1S/C7H15NO3S3/c1-3-8(4-2)7(12)13-5-6-14(9,10)11/h3-6H2,1-2H3,(H,9,10,11)
InChIKeyXGEYWPMONHFRSV-UHFFFAOYSA-N
XLogP1.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylcarbamothioylsulfanyl)ethanesulfonic acid?
The IUPAC name of 2-(diethylcarbamothioylsulfanyl)ethanesulfonic acid (CID 3014360) is 2-(diethylcarbamothioylsulfanyl)ethanesulfonic acid.
What is the SMILES notation for 2-(diethylcarbamothioylsulfanyl)ethanesulfonic acid?
The canonical SMILES for 2-(diethylcarbamothioylsulfanyl)ethanesulfonic acid is CCN(CC)C(=S)SCCS(=O)(=O)O.
What is the InChIKey of 2-(diethylcarbamothioylsulfanyl)ethanesulfonic acid?
The InChIKey is XGEYWPMONHFRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S3/c1-3-8(4-2)7(12)13-5-6-14(9,10)11/h3-6H2,1-2H3,(H,9,10,11).
What are the key properties of 2-(diethylcarbamothioylsulfanyl)ethanesulfonic acid?
2-(diethylcarbamothioylsulfanyl)ethanesulfonic acid has a molecular weight of 257.40 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylcarbamothioylsulfanyl)ethanesulfonic acid is sourced from PubChem (CID 3014360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).