(2R)-2-(diethylcarbamothioylsulfanyl)propanoic acid

C8H15NO2S2 — CID 9484282

IUPAC(2R)-2-(diethylcarbamothioylsulfanyl)propanoic acid
SMILESCCN(CC)C(=S)S[C@H](C)C(=O)O
InChIInChI=1S/C8H15NO2S2/c1-4-9(5-2)8(12)13-6(3)7(10)11/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m1/s1
InChIKeyFKDFXGREXBAHST-ZCFIWIBFSA-N
MW221.35 g/mol
LogP1.82
Rot. Bonds4

About (2R)-2-(diethylcarbamothioylsulfanyl)propanoic acid

(2R)-2-(diethylcarbamothioylsulfanyl)propanoic acid (PubChem CID 9484282) has the molecular formula C8H15NO2S2 and a molecular weight of 221.35 g/mol. Its IUPAC name is (2R)-2-(diethylcarbamothioylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(diethylcarbamothioylsulfanyl)propanoic acid
PubChem CID9484282
Molecular FormulaC8H15NO2S2
Molecular Weight221.35 g/mol
Exact Mass221.05
IUPAC Name(2R)-2-(diethylcarbamothioylsulfanyl)propanoic acid
SMILESCCN(CC)C(=S)S[C@H](C)C(=O)O
InChIInChI=1S/C8H15NO2S2/c1-4-9(5-2)8(12)13-6(3)7(10)11/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m1/s1
InChIKeyFKDFXGREXBAHST-ZCFIWIBFSA-N
XLogP1.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(diethylcarbamothioylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-(diethylcarbamothioylsulfanyl)propanoic acid (CID 9484282) is (2R)-2-(diethylcarbamothioylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-(diethylcarbamothioylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-(diethylcarbamothioylsulfanyl)propanoic acid is CCN(CC)C(=S)S[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-(diethylcarbamothioylsulfanyl)propanoic acid?
The InChIKey is FKDFXGREXBAHST-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H15NO2S2/c1-4-9(5-2)8(12)13-6(3)7(10)11/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m1/s1.
What are the key properties of (2R)-2-(diethylcarbamothioylsulfanyl)propanoic acid?
(2R)-2-(diethylcarbamothioylsulfanyl)propanoic acid has a molecular weight of 221.35 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(diethylcarbamothioylsulfanyl)propanoic acid is sourced from PubChem (CID 9484282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).