1-(2-chloroethylsulfonyl)-3-prop-2-enylurea

C6H11ClN2O3S — CID 88796880

IUPAC1-(2-chloroethylsulfonyl)-3-prop-2-enylurea
SMILESC=CCNC(=O)NS(=O)(=O)CCCl
InChIInChI=1S/C6H11ClN2O3S/c1-2-4-8-6(10)9-13(11,12)5-3-7/h2H,1,3-5H2,(H2,8,9,10)
InChIKeyRWKVCMDPNVVXOS-UHFFFAOYSA-N
MW226.68 g/mol
LogP0.04
Rot. Bonds5

About 1-(2-chloroethylsulfonyl)-3-prop-2-enylurea

1-(2-chloroethylsulfonyl)-3-prop-2-enylurea (PubChem CID 88796880) has the molecular formula C6H11ClN2O3S and a molecular weight of 226.68 g/mol. Its IUPAC name is 1-(2-chloroethylsulfonyl)-3-prop-2-enylurea.

Molecular Properties

Compound Name1-(2-chloroethylsulfonyl)-3-prop-2-enylurea
PubChem CID88796880
Molecular FormulaC6H11ClN2O3S
Molecular Weight226.68 g/mol
Exact Mass226.02
IUPAC Name1-(2-chloroethylsulfonyl)-3-prop-2-enylurea
SMILESC=CCNC(=O)NS(=O)(=O)CCCl
InChIInChI=1S/C6H11ClN2O3S/c1-2-4-8-6(10)9-13(11,12)5-3-7/h2H,1,3-5H2,(H2,8,9,10)
InChIKeyRWKVCMDPNVVXOS-UHFFFAOYSA-N
XLogP0.04
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethylsulfonyl)-3-prop-2-enylurea?
The IUPAC name of 1-(2-chloroethylsulfonyl)-3-prop-2-enylurea (CID 88796880) is 1-(2-chloroethylsulfonyl)-3-prop-2-enylurea.
What is the SMILES notation for 1-(2-chloroethylsulfonyl)-3-prop-2-enylurea?
The canonical SMILES for 1-(2-chloroethylsulfonyl)-3-prop-2-enylurea is C=CCNC(=O)NS(=O)(=O)CCCl.
What is the InChIKey of 1-(2-chloroethylsulfonyl)-3-prop-2-enylurea?
The InChIKey is RWKVCMDPNVVXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClN2O3S/c1-2-4-8-6(10)9-13(11,12)5-3-7/h2H,1,3-5H2,(H2,8,9,10).
What are the key properties of 1-(2-chloroethylsulfonyl)-3-prop-2-enylurea?
1-(2-chloroethylsulfonyl)-3-prop-2-enylurea has a molecular weight of 226.68 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfonyl)-3-prop-2-enylurea is sourced from PubChem (CID 88796880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).