pentylsulfonylsulfanylurea

C6H14N2O3S2 — CID 87745266

IUPACpentylsulfonylsulfanylurea
SMILESCCCCCS(=O)(=O)SNC(N)=O
InChIInChI=1S/C6H14N2O3S2/c1-2-3-4-5-13(10,11)12-8-6(7)9/h2-5H2,1H3,(H3,7,8,9)
InChIKeyXBCMJDZXYQOZIQ-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.82
Rot. Bonds6

About pentylsulfonylsulfanylurea

pentylsulfonylsulfanylurea (PubChem CID 87745266) has the molecular formula C6H14N2O3S2 and a molecular weight of 226.32 g/mol. Its IUPAC name is pentylsulfonylsulfanylurea.

Molecular Properties

Compound Namepentylsulfonylsulfanylurea
PubChem CID87745266
Molecular FormulaC6H14N2O3S2
Molecular Weight226.32 g/mol
Exact Mass226.04
IUPAC Namepentylsulfonylsulfanylurea
SMILESCCCCCS(=O)(=O)SNC(N)=O
InChIInChI=1S/C6H14N2O3S2/c1-2-3-4-5-13(10,11)12-8-6(7)9/h2-5H2,1H3,(H3,7,8,9)
InChIKeyXBCMJDZXYQOZIQ-UHFFFAOYSA-N
XLogP0.82
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentylsulfonylsulfanylurea?
The IUPAC name of pentylsulfonylsulfanylurea (CID 87745266) is pentylsulfonylsulfanylurea.
What is the SMILES notation for pentylsulfonylsulfanylurea?
The canonical SMILES for pentylsulfonylsulfanylurea is CCCCCS(=O)(=O)SNC(N)=O.
What is the InChIKey of pentylsulfonylsulfanylurea?
The InChIKey is XBCMJDZXYQOZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O3S2/c1-2-3-4-5-13(10,11)12-8-6(7)9/h2-5H2,1H3,(H3,7,8,9).
What are the key properties of pentylsulfonylsulfanylurea?
pentylsulfonylsulfanylurea has a molecular weight of 226.32 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentylsulfonylsulfanylurea is sourced from PubChem (CID 87745266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).