sodium N-(2-iodoethyl)-4-methyl-3-oxidoperoxysulfanylbenzenecarbothioamide

C10H11INNaO3S2 — CID 20654953

IUPACsodium N-(2-iodoethyl)-4-methyl-3-oxidoperoxysulfanylbenzenecarbothioamide
SMILESCc1ccc(C(=S)NCCI)cc1SOO[O-].[Na+]
InChIInChI=1S/C10H12INO3S2.Na/c1-7-2-3-8(10(16)12-5-4-11)6-9(7)17-15-14-13;/h2-3,6,13H,4-5H2,1H3,(H,12,16);/q;+1/p-1
InChIKeyFQZISVVZZZCMAZ-UHFFFAOYSA-M
MW407.23 g/mol
LogP-1.07
Rot. Bonds6

About sodium N-(2-iodoethyl)-4-methyl-3-oxidoperoxysulfanylbenzenecarbothioamide

sodium N-(2-iodoethyl)-4-methyl-3-oxidoperoxysulfanylbenzenecarbothioamide (PubChem CID 20654953) has the molecular formula C10H11INNaO3S2 and a molecular weight of 407.23 g/mol. Its IUPAC name is sodium N-(2-iodoethyl)-4-methyl-3-oxidoperoxysulfanylbenzenecarbothioamide.

Molecular Properties

Compound Namesodium N-(2-iodoethyl)-4-methyl-3-oxidoperoxysulfanylbenzenecarbothioamide
PubChem CID20654953
Molecular FormulaC10H11INNaO3S2
Molecular Weight407.23 g/mol
Exact Mass406.91
IUPAC Namesodium N-(2-iodoethyl)-4-methyl-3-oxidoperoxysulfanylbenzenecarbothioamide
SMILESCc1ccc(C(=S)NCCI)cc1SOO[O-].[Na+]
InChIInChI=1S/C10H12INO3S2.Na/c1-7-2-3-8(10(16)12-5-4-11)6-9(7)17-15-14-13;/h2-3,6,13H,4-5H2,1H3,(H,12,16);/q;+1/p-1
InChIKeyFQZISVVZZZCMAZ-UHFFFAOYSA-M
XLogP-1.07
TPSA53.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.23
LogP ≤ 5-1.07
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium N-(2-iodoethyl)-4-methyl-3-oxidoperoxysulfanylbenzenecarbothioamide?
The IUPAC name of sodium N-(2-iodoethyl)-4-methyl-3-oxidoperoxysulfanylbenzenecarbothioamide (CID 20654953) is sodium N-(2-iodoethyl)-4-methyl-3-oxidoperoxysulfanylbenzenecarbothioamide.
What is the SMILES notation for sodium N-(2-iodoethyl)-4-methyl-3-oxidoperoxysulfanylbenzenecarbothioamide?
The canonical SMILES for sodium N-(2-iodoethyl)-4-methyl-3-oxidoperoxysulfanylbenzenecarbothioamide is Cc1ccc(C(=S)NCCI)cc1SOO[O-].[Na+].
What is the InChIKey of sodium N-(2-iodoethyl)-4-methyl-3-oxidoperoxysulfanylbenzenecarbothioamide?
The InChIKey is FQZISVVZZZCMAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12INO3S2.Na/c1-7-2-3-8(10(16)12-5-4-11)6-9(7)17-15-14-13;/h2-3,6,13H,4-5H2,1H3,(H,12,16);/q;+1/p-1.
What are the key properties of sodium N-(2-iodoethyl)-4-methyl-3-oxidoperoxysulfanylbenzenecarbothioamide?
sodium N-(2-iodoethyl)-4-methyl-3-oxidoperoxysulfanylbenzenecarbothioamide has a molecular weight of 407.23 g/mol, XLogP of -1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(2-iodoethyl)-4-methyl-3-oxidoperoxysulfanylbenzenecarbothioamide is sourced from PubChem (CID 20654953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).