2-(dimethylcarbamothioylsulfanyl)butanoic acid

C7H13NO2S2 — CID 57375658

IUPAC2-(dimethylcarbamothioylsulfanyl)butanoic acid
SMILESCCC(SC(=S)N(C)C)C(=O)O
InChIInChI=1S/C7H13NO2S2/c1-4-5(6(9)10)12-7(11)8(2)3/h5H,4H2,1-3H3,(H,9,10)
InChIKeyDWWQIFFWXVRXAK-UHFFFAOYSA-N
MW207.32 g/mol
LogP1.43
Rot. Bonds3

About 2-(dimethylcarbamothioylsulfanyl)butanoic acid

2-(dimethylcarbamothioylsulfanyl)butanoic acid (PubChem CID 57375658) has the molecular formula C7H13NO2S2 and a molecular weight of 207.32 g/mol. Its IUPAC name is 2-(dimethylcarbamothioylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(dimethylcarbamothioylsulfanyl)butanoic acid
PubChem CID57375658
Molecular FormulaC7H13NO2S2
Molecular Weight207.32 g/mol
Exact Mass207.04
IUPAC Name2-(dimethylcarbamothioylsulfanyl)butanoic acid
SMILESCCC(SC(=S)N(C)C)C(=O)O
InChIInChI=1S/C7H13NO2S2/c1-4-5(6(9)10)12-7(11)8(2)3/h5H,4H2,1-3H3,(H,9,10)
InChIKeyDWWQIFFWXVRXAK-UHFFFAOYSA-N
XLogP1.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.43
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 2-(dimethylcarbamothioylsulfanyl)butanoic acid?
The IUPAC name of 2-(dimethylcarbamothioylsulfanyl)butanoic acid (CID 57375658) is 2-(dimethylcarbamothioylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(dimethylcarbamothioylsulfanyl)butanoic acid?
The canonical SMILES for 2-(dimethylcarbamothioylsulfanyl)butanoic acid is CCC(SC(=S)N(C)C)C(=O)O.
What is the InChIKey of 2-(dimethylcarbamothioylsulfanyl)butanoic acid?
The InChIKey is DWWQIFFWXVRXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S2/c1-4-5(6(9)10)12-7(11)8(2)3/h5H,4H2,1-3H3,(H,9,10).
What are the key properties of 2-(dimethylcarbamothioylsulfanyl)butanoic acid?
2-(dimethylcarbamothioylsulfanyl)butanoic acid has a molecular weight of 207.32 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylcarbamothioylsulfanyl)butanoic acid is sourced from PubChem (CID 57375658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).