ethyl 5-[carbamothioylsulfonyl(diiodo)methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylate

C15H17I2NO4S2 — CID 54318637

IUPACethyl 5-[carbamothioylsulfonyl(diiodo)methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylate
SMILESCCOC(=O)C1CCCc2c1cccc2C(I)(I)S(=O)(=O)C(N)=S
InChIInChI=1S/C15H17I2NO4S2/c1-2-22-13(19)11-7-3-6-10-9(11)5-4-8-12(10)15(16,17)24(20,21)14(18)23/h4-5,8,11H,2-3,6-7H2,1H3,(H2,18,23)
InChIKeySQANTPBUDDYDKU-UHFFFAOYSA-N
MW593.25 g/mol
LogP3.31
Rot. Bonds4

About ethyl 5-[carbamothioylsulfonyl(diiodo)methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylate

ethyl 5-[carbamothioylsulfonyl(diiodo)methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylate (PubChem CID 54318637) has the molecular formula C15H17I2NO4S2 and a molecular weight of 593.25 g/mol. Its IUPAC name is ethyl 5-[carbamothioylsulfonyl(diiodo)methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[carbamothioylsulfonyl(diiodo)methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylate
PubChem CID54318637
Molecular FormulaC15H17I2NO4S2
Molecular Weight593.25 g/mol
Exact Mass592.87
IUPAC Nameethyl 5-[carbamothioylsulfonyl(diiodo)methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylate
SMILESCCOC(=O)C1CCCc2c1cccc2C(I)(I)S(=O)(=O)C(N)=S
InChIInChI=1S/C15H17I2NO4S2/c1-2-22-13(19)11-7-3-6-10-9(11)5-4-8-12(10)15(16,17)24(20,21)14(18)23/h4-5,8,11H,2-3,6-7H2,1H3,(H2,18,23)
InChIKeySQANTPBUDDYDKU-UHFFFAOYSA-N
XLogP3.31
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.25
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[carbamothioylsulfonyl(diiodo)methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylate?
The IUPAC name of ethyl 5-[carbamothioylsulfonyl(diiodo)methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylate (CID 54318637) is ethyl 5-[carbamothioylsulfonyl(diiodo)methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylate.
What is the SMILES notation for ethyl 5-[carbamothioylsulfonyl(diiodo)methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylate?
The canonical SMILES for ethyl 5-[carbamothioylsulfonyl(diiodo)methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylate is CCOC(=O)C1CCCc2c1cccc2C(I)(I)S(=O)(=O)C(N)=S.
What is the InChIKey of ethyl 5-[carbamothioylsulfonyl(diiodo)methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylate?
The InChIKey is SQANTPBUDDYDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17I2NO4S2/c1-2-22-13(19)11-7-3-6-10-9(11)5-4-8-12(10)15(16,17)24(20,21)14(18)23/h4-5,8,11H,2-3,6-7H2,1H3,(H2,18,23).
What are the key properties of ethyl 5-[carbamothioylsulfonyl(diiodo)methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylate?
ethyl 5-[carbamothioylsulfonyl(diiodo)methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylate has a molecular weight of 593.25 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[carbamothioylsulfonyl(diiodo)methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 54318637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).