bis(ethylsulfanyl)methylcarbamic acid

C6H13NO2S2 — CID 54449853

IUPACbis(ethylsulfanyl)methylcarbamic acid
SMILESCCSC(NC(=O)O)SCC
InChIInChI=1S/C6H13NO2S2/c1-3-10-6(11-4-2)7-5(8)9/h6-7H,3-4H2,1-2H3,(H,8,9)
InChIKeyWUEBNIVGICJCGI-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.04
Rot. Bonds5

About bis(ethylsulfanyl)methylcarbamic acid

bis(ethylsulfanyl)methylcarbamic acid (PubChem CID 54449853) has the molecular formula C6H13NO2S2 and a molecular weight of 195.31 g/mol. Its IUPAC name is bis(ethylsulfanyl)methylcarbamic acid.

Molecular Properties

Compound Namebis(ethylsulfanyl)methylcarbamic acid
PubChem CID54449853
Molecular FormulaC6H13NO2S2
Molecular Weight195.31 g/mol
Exact Mass195.04
IUPAC Namebis(ethylsulfanyl)methylcarbamic acid
SMILESCCSC(NC(=O)O)SCC
InChIInChI=1S/C6H13NO2S2/c1-3-10-6(11-4-2)7-5(8)9/h6-7H,3-4H2,1-2H3,(H,8,9)
InChIKeyWUEBNIVGICJCGI-UHFFFAOYSA-N
XLogP2.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(ethylsulfanyl)methylcarbamic acid?
The IUPAC name of bis(ethylsulfanyl)methylcarbamic acid (CID 54449853) is bis(ethylsulfanyl)methylcarbamic acid.
What is the SMILES notation for bis(ethylsulfanyl)methylcarbamic acid?
The canonical SMILES for bis(ethylsulfanyl)methylcarbamic acid is CCSC(NC(=O)O)SCC.
What is the InChIKey of bis(ethylsulfanyl)methylcarbamic acid?
The InChIKey is WUEBNIVGICJCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S2/c1-3-10-6(11-4-2)7-5(8)9/h6-7H,3-4H2,1-2H3,(H,8,9).
What are the key properties of bis(ethylsulfanyl)methylcarbamic acid?
bis(ethylsulfanyl)methylcarbamic acid has a molecular weight of 195.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethylsulfanyl)methylcarbamic acid is sourced from PubChem (CID 54449853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).