S-dimethoxyphosphinothioyl benzenecarbothioate

C9H11O3PS2 — CID 13352061

IUPACS-dimethoxyphosphinothioyl benzenecarbothioate
SMILESCOP(=S)(OC)SC(=O)c1ccccc1
InChIInChI=1S/C9H11O3PS2/c1-11-13(14,12-2)15-9(10)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyLXJWCYMUVGERTL-UHFFFAOYSA-N
MW262.29 g/mol
LogP3.08
Rot. Bonds4

About S-dimethoxyphosphinothioyl benzenecarbothioate

S-dimethoxyphosphinothioyl benzenecarbothioate (PubChem CID 13352061) has the molecular formula C9H11O3PS2 and a molecular weight of 262.29 g/mol. Its IUPAC name is S-dimethoxyphosphinothioyl benzenecarbothioate.

Molecular Properties

Compound NameS-dimethoxyphosphinothioyl benzenecarbothioate
PubChem CID13352061
Molecular FormulaC9H11O3PS2
Molecular Weight262.29 g/mol
Exact Mass261.99
IUPAC NameS-dimethoxyphosphinothioyl benzenecarbothioate
SMILESCOP(=S)(OC)SC(=O)c1ccccc1
InChIInChI=1S/C9H11O3PS2/c1-11-13(14,12-2)15-9(10)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyLXJWCYMUVGERTL-UHFFFAOYSA-N
XLogP3.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-dimethoxyphosphinothioyl benzenecarbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-diphenylphosphinothioyl benzenecarbothioate
CID 10861163
S-ethoxy benzenecarbothioate
CID 24974062
S-methylsulfanyl benzenecarbothioate
CID 15469185
S-amino benzenecarbothioate
CID 569822
2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide;phenol
CID 87877864
benzoylsulfanylmethylidene(dimethyl)azanium
CID 13444024
S-[(2-methylpropan-2-yl)oxy] benzenecarbothioate
CID 132992612
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
(4-benzoylphenyl)-phenylmethanone;ethane;methoxymethane
CID 91498275
3-methoxy-1-phenylprop-2-yn-1-one
CID 154279908
S-(2-methylhydrazinyl) benzenecarbothioate
CID 90998429

Frequently Asked Questions

What is the IUPAC name of S-dimethoxyphosphinothioyl benzenecarbothioate?
The IUPAC name of S-dimethoxyphosphinothioyl benzenecarbothioate (CID 13352061) is S-dimethoxyphosphinothioyl benzenecarbothioate.
What is the SMILES notation for S-dimethoxyphosphinothioyl benzenecarbothioate?
The canonical SMILES for S-dimethoxyphosphinothioyl benzenecarbothioate is COP(=S)(OC)SC(=O)c1ccccc1.
What is the InChIKey of S-dimethoxyphosphinothioyl benzenecarbothioate?
The InChIKey is LXJWCYMUVGERTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11O3PS2/c1-11-13(14,12-2)15-9(10)8-6-4-3-5-7-8/h3-7H,1-2H3.
What are the key properties of S-dimethoxyphosphinothioyl benzenecarbothioate?
S-dimethoxyphosphinothioyl benzenecarbothioate has a molecular weight of 262.29 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-dimethoxyphosphinothioyl benzenecarbothioate is sourced from PubChem (CID 13352061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).