bis(ethylsulfanyl)carbamothioic S-acid

C5H11NOS3 — CID 20529645

IUPACbis(ethylsulfanyl)carbamothioic S-acid
SMILESCCSN(SCC)C(=O)S
InChIInChI=1S/C5H11NOS3/c1-3-9-6(5(7)8)10-4-2/h3-4H2,1-2H3,(H,7,8)
InChIKeyIQKOSJVMKWBPPL-UHFFFAOYSA-N
MW197.35 g/mol
LogP2.67
Rot. Bonds4

About bis(ethylsulfanyl)carbamothioic S-acid

bis(ethylsulfanyl)carbamothioic S-acid (PubChem CID 20529645) has the molecular formula C5H11NOS3 and a molecular weight of 197.35 g/mol. Its IUPAC name is bis(ethylsulfanyl)carbamothioic S-acid.

Molecular Properties

Compound Namebis(ethylsulfanyl)carbamothioic S-acid
PubChem CID20529645
Molecular FormulaC5H11NOS3
Molecular Weight197.35 g/mol
Exact Mass197.00
IUPAC Namebis(ethylsulfanyl)carbamothioic S-acid
SMILESCCSN(SCC)C(=O)S
InChIInChI=1S/C5H11NOS3/c1-3-9-6(5(7)8)10-4-2/h3-4H2,1-2H3,(H,7,8)
InChIKeyIQKOSJVMKWBPPL-UHFFFAOYSA-N
XLogP2.67
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(ethylsulfanyl)carbamothioic S-acid?
The IUPAC name of bis(ethylsulfanyl)carbamothioic S-acid (CID 20529645) is bis(ethylsulfanyl)carbamothioic S-acid.
What is the SMILES notation for bis(ethylsulfanyl)carbamothioic S-acid?
The canonical SMILES for bis(ethylsulfanyl)carbamothioic S-acid is CCSN(SCC)C(=O)S.
What is the InChIKey of bis(ethylsulfanyl)carbamothioic S-acid?
The InChIKey is IQKOSJVMKWBPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NOS3/c1-3-9-6(5(7)8)10-4-2/h3-4H2,1-2H3,(H,7,8).
What are the key properties of bis(ethylsulfanyl)carbamothioic S-acid?
bis(ethylsulfanyl)carbamothioic S-acid has a molecular weight of 197.35 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethylsulfanyl)carbamothioic S-acid is sourced from PubChem (CID 20529645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).