1-[2-[(Z)-1,2-dichloroethenoxy]phenyl]sulfonyl-3-prop-2-enylsulfanylurea

C12H12Cl2N2O4S2 — CID 88669613

IUPAC1-[2-[(Z)-1,2-dichloroethenoxy]phenyl]sulfonyl-3-prop-2-enylsulfanylurea
SMILESC=CCSNC(=O)NS(=O)(=O)c1ccccc1O/C(Cl)=C/Cl
InChIInChI=1S/C12H12Cl2N2O4S2/c1-2-7-21-15-12(17)16-22(18,19)10-6-4-3-5-9(10)20-11(14)8-13/h2-6,8H,1,7H2,(H2,15,16,17)/b11-8+
InChIKeyZILHOEFWQWMENE-DHZHZOJOSA-N
MW383.28 g/mol
LogP3.16
Rot. Bonds7

About 1-[2-[(Z)-1,2-dichloroethenoxy]phenyl]sulfonyl-3-prop-2-enylsulfanylurea

1-[2-[(Z)-1,2-dichloroethenoxy]phenyl]sulfonyl-3-prop-2-enylsulfanylurea (PubChem CID 88669613) has the molecular formula C12H12Cl2N2O4S2 and a molecular weight of 383.28 g/mol. Its IUPAC name is 1-[2-[(Z)-1,2-dichloroethenoxy]phenyl]sulfonyl-3-prop-2-enylsulfanylurea.

Molecular Properties

Compound Name1-[2-[(Z)-1,2-dichloroethenoxy]phenyl]sulfonyl-3-prop-2-enylsulfanylurea
PubChem CID88669613
Molecular FormulaC12H12Cl2N2O4S2
Molecular Weight383.28 g/mol
Exact Mass381.96
IUPAC Name1-[2-[(Z)-1,2-dichloroethenoxy]phenyl]sulfonyl-3-prop-2-enylsulfanylurea
SMILESC=CCSNC(=O)NS(=O)(=O)c1ccccc1O/C(Cl)=C/Cl
InChIInChI=1S/C12H12Cl2N2O4S2/c1-2-7-21-15-12(17)16-22(18,19)10-6-4-3-5-9(10)20-11(14)8-13/h2-6,8H,1,7H2,(H2,15,16,17)/b11-8+
InChIKeyZILHOEFWQWMENE-DHZHZOJOSA-N
XLogP3.16
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-[(Z)-1,2-dichloroethenoxy]phenyl]sulfonyl-3-prop-2-enylsulfanylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(Z)-1,2-dichloroethenoxy]phenyl]sulfonyl-3-prop-2-enylsulfanylurea?
The IUPAC name of 1-[2-[(Z)-1,2-dichloroethenoxy]phenyl]sulfonyl-3-prop-2-enylsulfanylurea (CID 88669613) is 1-[2-[(Z)-1,2-dichloroethenoxy]phenyl]sulfonyl-3-prop-2-enylsulfanylurea.
What is the SMILES notation for 1-[2-[(Z)-1,2-dichloroethenoxy]phenyl]sulfonyl-3-prop-2-enylsulfanylurea?
The canonical SMILES for 1-[2-[(Z)-1,2-dichloroethenoxy]phenyl]sulfonyl-3-prop-2-enylsulfanylurea is C=CCSNC(=O)NS(=O)(=O)c1ccccc1O/C(Cl)=C/Cl.
What is the InChIKey of 1-[2-[(Z)-1,2-dichloroethenoxy]phenyl]sulfonyl-3-prop-2-enylsulfanylurea?
The InChIKey is ZILHOEFWQWMENE-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H12Cl2N2O4S2/c1-2-7-21-15-12(17)16-22(18,19)10-6-4-3-5-9(10)20-11(14)8-13/h2-6,8H,1,7H2,(H2,15,16,17)/b11-8+.
What are the key properties of 1-[2-[(Z)-1,2-dichloroethenoxy]phenyl]sulfonyl-3-prop-2-enylsulfanylurea?
1-[2-[(Z)-1,2-dichloroethenoxy]phenyl]sulfonyl-3-prop-2-enylsulfanylurea has a molecular weight of 383.28 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(Z)-1,2-dichloroethenoxy]phenyl]sulfonyl-3-prop-2-enylsulfanylurea is sourced from PubChem (CID 88669613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).