bis(methylsulfanyl)carbamothioyl propane-1-sulfonate

C6H13NO3S4 — CID 87409041

IUPACbis(methylsulfanyl)carbamothioyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OC(=S)N(SC)SC
InChIInChI=1S/C6H13NO3S4/c1-4-5-14(8,9)10-6(11)7(12-2)13-3/h4-5H2,1-3H3
InChIKeyMJNJBHILJKEJJT-UHFFFAOYSA-N
MW275.44 g/mol
LogP1.89
Rot. Bonds5

About bis(methylsulfanyl)carbamothioyl propane-1-sulfonate

bis(methylsulfanyl)carbamothioyl propane-1-sulfonate (PubChem CID 87409041) has the molecular formula C6H13NO3S4 and a molecular weight of 275.44 g/mol. Its IUPAC name is bis(methylsulfanyl)carbamothioyl propane-1-sulfonate.

Molecular Properties

Compound Namebis(methylsulfanyl)carbamothioyl propane-1-sulfonate
PubChem CID87409041
Molecular FormulaC6H13NO3S4
Molecular Weight275.44 g/mol
Exact Mass274.98
IUPAC Namebis(methylsulfanyl)carbamothioyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OC(=S)N(SC)SC
InChIInChI=1S/C6H13NO3S4/c1-4-5-14(8,9)10-6(11)7(12-2)13-3/h4-5H2,1-3H3
InChIKeyMJNJBHILJKEJJT-UHFFFAOYSA-N
XLogP1.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;methylcarbamothioyl propane-1-sulfonate
CID 174987122
propylsulfonyl propane-1-sulfonate
CID 11031687
propylsulfonyl formate
CID 87151772
sodium;carbamothioyl butane-1-sulfonate;hydride
CID 175185820
2-[2-[2-(2-propylsulfonyloxyethoxy)ethoxy]ethoxy]ethyl propane-1-sulfonate
CID 150811403
acetic acid;propylsulfonyl propane-1-sulfonate
CID 146345923
hydroxy-oxo-propylsulfonyloxyphosphanium
CID 174575206
octyl propane-1-sulfonate
CID 19702367
2,2,2-trifluoroethyl propane-1-sulfonate
CID 174232866
CID 175973653
CID 175973653
sodium;hydride;prop-2-ynyl propane-1-sulfonate
CID 175482201
2,3-bis(propylsulfonyloxy)propyl propane-1-sulfonate
CID 21102706

Frequently Asked Questions

What is the IUPAC name of bis(methylsulfanyl)carbamothioyl propane-1-sulfonate?
The IUPAC name of bis(methylsulfanyl)carbamothioyl propane-1-sulfonate (CID 87409041) is bis(methylsulfanyl)carbamothioyl propane-1-sulfonate.
What is the SMILES notation for bis(methylsulfanyl)carbamothioyl propane-1-sulfonate?
The canonical SMILES for bis(methylsulfanyl)carbamothioyl propane-1-sulfonate is CCCS(=O)(=O)OC(=S)N(SC)SC.
What is the InChIKey of bis(methylsulfanyl)carbamothioyl propane-1-sulfonate?
The InChIKey is MJNJBHILJKEJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S4/c1-4-5-14(8,9)10-6(11)7(12-2)13-3/h4-5H2,1-3H3.
What are the key properties of bis(methylsulfanyl)carbamothioyl propane-1-sulfonate?
bis(methylsulfanyl)carbamothioyl propane-1-sulfonate has a molecular weight of 275.44 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methylsulfanyl)carbamothioyl propane-1-sulfonate is sourced from PubChem (CID 87409041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).