O-ethyl 3-(3-chloropropylsulfonylamino)-5-ethylbenzenecarbothioate

C14H20ClNO3S2 — CID 141092401

IUPACO-ethyl 3-(3-chloropropylsulfonylamino)-5-ethylbenzenecarbothioate
SMILESCCOC(=S)c1cc(CC)cc(NS(=O)(=O)CCCCl)c1
InChIInChI=1S/C14H20ClNO3S2/c1-3-11-8-12(14(20)19-4-2)10-13(9-11)16-21(17,18)7-5-6-15/h8-10,16H,3-7H2,1-2H3
InChIKeyUQDPDVSCZGJLJE-UHFFFAOYSA-N
MW349.91 g/mol
LogP3.33
Rot. Bonds8

About O-ethyl 3-(3-chloropropylsulfonylamino)-5-ethylbenzenecarbothioate

O-ethyl 3-(3-chloropropylsulfonylamino)-5-ethylbenzenecarbothioate (PubChem CID 141092401) has the molecular formula C14H20ClNO3S2 and a molecular weight of 349.91 g/mol. Its IUPAC name is O-ethyl 3-(3-chloropropylsulfonylamino)-5-ethylbenzenecarbothioate.

Molecular Properties

Compound NameO-ethyl 3-(3-chloropropylsulfonylamino)-5-ethylbenzenecarbothioate
PubChem CID141092401
Molecular FormulaC14H20ClNO3S2
Molecular Weight349.91 g/mol
Exact Mass349.06
IUPAC NameO-ethyl 3-(3-chloropropylsulfonylamino)-5-ethylbenzenecarbothioate
SMILESCCOC(=S)c1cc(CC)cc(NS(=O)(=O)CCCCl)c1
InChIInChI=1S/C14H20ClNO3S2/c1-3-11-8-12(14(20)19-4-2)10-13(9-11)16-21(17,18)7-5-6-15/h8-10,16H,3-7H2,1-2H3
InChIKeyUQDPDVSCZGJLJE-UHFFFAOYSA-N
XLogP3.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.91
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl 3-(3-chloropropylsulfonylamino)-5-ethylbenzenecarbothioate?
The IUPAC name of O-ethyl 3-(3-chloropropylsulfonylamino)-5-ethylbenzenecarbothioate (CID 141092401) is O-ethyl 3-(3-chloropropylsulfonylamino)-5-ethylbenzenecarbothioate.
What is the SMILES notation for O-ethyl 3-(3-chloropropylsulfonylamino)-5-ethylbenzenecarbothioate?
The canonical SMILES for O-ethyl 3-(3-chloropropylsulfonylamino)-5-ethylbenzenecarbothioate is CCOC(=S)c1cc(CC)cc(NS(=O)(=O)CCCCl)c1.
What is the InChIKey of O-ethyl 3-(3-chloropropylsulfonylamino)-5-ethylbenzenecarbothioate?
The InChIKey is UQDPDVSCZGJLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3S2/c1-3-11-8-12(14(20)19-4-2)10-13(9-11)16-21(17,18)7-5-6-15/h8-10,16H,3-7H2,1-2H3.
What are the key properties of O-ethyl 3-(3-chloropropylsulfonylamino)-5-ethylbenzenecarbothioate?
O-ethyl 3-(3-chloropropylsulfonylamino)-5-ethylbenzenecarbothioate has a molecular weight of 349.91 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 3-(3-chloropropylsulfonylamino)-5-ethylbenzenecarbothioate is sourced from PubChem (CID 141092401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).