ethyl N-(benzenesulfonyl)methanimidothioate

C9H11NO2S2 — CID 68716188

IUPACethyl N-(benzenesulfonyl)methanimidothioate
SMILESCCSC=NS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H11NO2S2/c1-2-13-8-10-14(11,12)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyMWEHSQVUKKKAPJ-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.16
Rot. Bonds4

About ethyl N-(benzenesulfonyl)methanimidothioate

ethyl N-(benzenesulfonyl)methanimidothioate (PubChem CID 68716188) has the molecular formula C9H11NO2S2 and a molecular weight of 229.33 g/mol. Its IUPAC name is ethyl N-(benzenesulfonyl)methanimidothioate.

Molecular Properties

Compound Nameethyl N-(benzenesulfonyl)methanimidothioate
PubChem CID68716188
Molecular FormulaC9H11NO2S2
Molecular Weight229.33 g/mol
Exact Mass229.02
IUPAC Nameethyl N-(benzenesulfonyl)methanimidothioate
SMILESCCSC=NS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H11NO2S2/c1-2-13-8-10-14(11,12)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyMWEHSQVUKKKAPJ-UHFFFAOYSA-N
XLogP2.16
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(benzenesulfonyl)methanimidamide
CID 69238367
(NE)-N-[(E)-but-2-enylidene]benzenesulfonamide
CID 11830668
(NZ)-N-[(4-ethoxyphenyl)methylidene]benzenesulfonamide
CID 110518664
(NE)-N-[(4-methylsulfonylphenyl)methylidene]benzenesulfonamide
CID 19067517
benzenesulfonylimino(diethyl)phosphanium
CID 118474033
(NE)-N-[(2-hydroxynaphthalen-1-yl)methylidene]benzenesulfonamide
CID 135452793
(NZ)-N-[(3-chlorophenyl)methylidene]benzenesulfonamide
CID 110518847
N-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propylidene]benzenesulfonamide
CID 155672633
N-[N-(benzenesulfonyl)-S-ethoxysulfinimidoyl]benzenesulfonamide
CID 6284996
3-[(Z)-benzenesulfonyliminomethyl]-1,1-dibutylthiourea
CID 134920292
(NZ)-N-[(3-ethoxy-2-methoxyphenyl)methylidene]benzenesulfonamide
CID 110518819
benzenesulfonate;ethyl(trimethyl)azanium
CID 21449652

Frequently Asked Questions

What is the IUPAC name of ethyl N-(benzenesulfonyl)methanimidothioate?
The IUPAC name of ethyl N-(benzenesulfonyl)methanimidothioate (CID 68716188) is ethyl N-(benzenesulfonyl)methanimidothioate.
What is the SMILES notation for ethyl N-(benzenesulfonyl)methanimidothioate?
The canonical SMILES for ethyl N-(benzenesulfonyl)methanimidothioate is CCSC=NS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl N-(benzenesulfonyl)methanimidothioate?
The InChIKey is MWEHSQVUKKKAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S2/c1-2-13-8-10-14(11,12)9-6-4-3-5-7-9/h3-8H,2H2,1H3.
What are the key properties of ethyl N-(benzenesulfonyl)methanimidothioate?
ethyl N-(benzenesulfonyl)methanimidothioate has a molecular weight of 229.33 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(benzenesulfonyl)methanimidothioate is sourced from PubChem (CID 68716188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).