(2S)-2-(dimethylcarbamothioylsulfanyl)propanoic acid

C6H11NO2S2 — CID 6995577

IUPAC(2S)-2-(dimethylcarbamothioylsulfanyl)propanoic acid
SMILESC[C@H](SC(=S)N(C)C)C(=O)O
InChIInChI=1S/C6H11NO2S2/c1-4(5(8)9)11-6(10)7(2)3/h4H,1-3H3,(H,8,9)/t4-/m0/s1
InChIKeyXLIAUCCKRIVXEV-BYPYZUCNSA-N
MW193.29 g/mol
LogP1.04
Rot. Bonds2

About (2S)-2-(dimethylcarbamothioylsulfanyl)propanoic acid

(2S)-2-(dimethylcarbamothioylsulfanyl)propanoic acid (PubChem CID 6995577) has the molecular formula C6H11NO2S2 and a molecular weight of 193.29 g/mol. Its IUPAC name is (2S)-2-(dimethylcarbamothioylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(dimethylcarbamothioylsulfanyl)propanoic acid
PubChem CID6995577
Molecular FormulaC6H11NO2S2
Molecular Weight193.29 g/mol
Exact Mass193.02
IUPAC Name(2S)-2-(dimethylcarbamothioylsulfanyl)propanoic acid
SMILESC[C@H](SC(=S)N(C)C)C(=O)O
InChIInChI=1S/C6H11NO2S2/c1-4(5(8)9)11-6(10)7(2)3/h4H,1-3H3,(H,8,9)/t4-/m0/s1
InChIKeyXLIAUCCKRIVXEV-BYPYZUCNSA-N
XLogP1.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.04
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 (2S)-2-(dimethylcarbamothioylsulfanyl)propanoic acid?
The IUPAC name of (2S)-2-(dimethylcarbamothioylsulfanyl)propanoic acid (CID 6995577) is (2S)-2-(dimethylcarbamothioylsulfanyl)propanoic acid.
What is the SMILES notation for (2S)-2-(dimethylcarbamothioylsulfanyl)propanoic acid?
The canonical SMILES for (2S)-2-(dimethylcarbamothioylsulfanyl)propanoic acid is C[C@H](SC(=S)N(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(dimethylcarbamothioylsulfanyl)propanoic acid?
The InChIKey is XLIAUCCKRIVXEV-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H11NO2S2/c1-4(5(8)9)11-6(10)7(2)3/h4H,1-3H3,(H,8,9)/t4-/m0/s1.
What are the key properties of (2S)-2-(dimethylcarbamothioylsulfanyl)propanoic acid?
(2S)-2-(dimethylcarbamothioylsulfanyl)propanoic acid has a molecular weight of 193.29 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylcarbamothioylsulfanyl)propanoic acid is sourced from PubChem (CID 6995577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).