N-pentylsulfonylcarbamothioyl chloride

C6H12ClNO2S2 — CID 88809308

IUPACN-pentylsulfonylcarbamothioyl chloride
SMILESCCCCCS(=O)(=O)NC(=S)Cl
InChIInChI=1S/C6H12ClNO2S2/c1-2-3-4-5-12(9,10)8-6(7)11/h2-5H2,1H3,(H,8,11)
InChIKeyXVUBWUUUXFCAPM-UHFFFAOYSA-N
MW229.75 g/mol
LogP1.62
Rot. Bonds5

About N-pentylsulfonylcarbamothioyl chloride

N-pentylsulfonylcarbamothioyl chloride (PubChem CID 88809308) has the molecular formula C6H12ClNO2S2 and a molecular weight of 229.75 g/mol. Its IUPAC name is N-pentylsulfonylcarbamothioyl chloride.

Molecular Properties

Compound NameN-pentylsulfonylcarbamothioyl chloride
PubChem CID88809308
Molecular FormulaC6H12ClNO2S2
Molecular Weight229.75 g/mol
Exact Mass229.00
IUPAC NameN-pentylsulfonylcarbamothioyl chloride
SMILESCCCCCS(=O)(=O)NC(=S)Cl
InChIInChI=1S/C6H12ClNO2S2/c1-2-3-4-5-12(9,10)8-6(7)11/h2-5H2,1H3,(H,8,11)
InChIKeyXVUBWUUUXFCAPM-UHFFFAOYSA-N
XLogP1.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-pentylsulfonylcarbamothioyl chloride?
The IUPAC name of N-pentylsulfonylcarbamothioyl chloride (CID 88809308) is N-pentylsulfonylcarbamothioyl chloride.
What is the SMILES notation for N-pentylsulfonylcarbamothioyl chloride?
The canonical SMILES for N-pentylsulfonylcarbamothioyl chloride is CCCCCS(=O)(=O)NC(=S)Cl.
What is the InChIKey of N-pentylsulfonylcarbamothioyl chloride?
The InChIKey is XVUBWUUUXFCAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO2S2/c1-2-3-4-5-12(9,10)8-6(7)11/h2-5H2,1H3,(H,8,11).
What are the key properties of N-pentylsulfonylcarbamothioyl chloride?
N-pentylsulfonylcarbamothioyl chloride has a molecular weight of 229.75 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentylsulfonylcarbamothioyl chloride is sourced from PubChem (CID 88809308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).