S-[3-di(propan-2-yloxy)phosphorylthiophen-2-yl] benzenecarbothioate

C17H21O4PS2 — CID 102593670

IUPACS-[3-di(propan-2-yloxy)phosphorylthiophen-2-yl] benzenecarbothioate
SMILESCC(C)OP(=O)(OC(C)C)c1ccsc1SC(=O)c1ccccc1
InChIInChI=1S/C17H21O4PS2/c1-12(2)20-22(19,21-13(3)4)15-10-11-23-17(15)24-16(18)14-8-6-5-7-9-14/h5-13H,1-4H3
InChIKeyJMZBXYGGSRKZTI-UHFFFAOYSA-N
MW384.46 g/mol
LogP5.35
Rot. Bonds7

About S-[3-di(propan-2-yloxy)phosphorylthiophen-2-yl] benzenecarbothioate

S-[3-di(propan-2-yloxy)phosphorylthiophen-2-yl] benzenecarbothioate (PubChem CID 102593670) has the molecular formula C17H21O4PS2 and a molecular weight of 384.46 g/mol. Its IUPAC name is S-[3-di(propan-2-yloxy)phosphorylthiophen-2-yl] benzenecarbothioate.

Molecular Properties

Compound NameS-[3-di(propan-2-yloxy)phosphorylthiophen-2-yl] benzenecarbothioate
PubChem CID102593670
Molecular FormulaC17H21O4PS2
Molecular Weight384.46 g/mol
Exact Mass384.06
IUPAC NameS-[3-di(propan-2-yloxy)phosphorylthiophen-2-yl] benzenecarbothioate
SMILESCC(C)OP(=O)(OC(C)C)c1ccsc1SC(=O)c1ccccc1
InChIInChI=1S/C17H21O4PS2/c1-12(2)20-22(19,21-13(3)4)15-10-11-23-17(15)24-16(18)14-8-6-5-7-9-14/h5-13H,1-4H3
InChIKeyJMZBXYGGSRKZTI-UHFFFAOYSA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.46
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-di(propan-2-yloxy)phosphoryl-1,2-diphenylethenyl]benzene
CID 102258998
1-di(propan-2-yloxy)phosphoryl-2-di(propan-2-yloxy)phosphorylsulfanylbenzene
CID 102532603
propan-2-yl 2-benzoylsulfanylpropanoate
CID 71435819
S-(2,3,4,5,6-pentamethylphenyl) benzenecarbothioate
CID 15577914
S-(3-methylbutyl) benzenecarbothioate
CID 23432719
S-amino benzenecarbothioate
CID 569822
2-di(propan-2-yloxy)phosphorylsulfanyl-2-methyl-1,3-diphenylpropan-1-one
CID 11223893
5-di(propan-2-yloxy)phosphoryl-1-benzothiophene
CID 71601606
1-S,4-S-diphenyl benzene-1,4-dicarbothioate
CID 15851968
dimethyl (1-oxo-1-phenylpropan-2-yl) phosphate
CID 132992304
S-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate
CID 569413
N-methyl-N-propan-2-yloxybenzamide
CID 89406419

Frequently Asked Questions

What is the IUPAC name of S-[3-di(propan-2-yloxy)phosphorylthiophen-2-yl] benzenecarbothioate?
The IUPAC name of S-[3-di(propan-2-yloxy)phosphorylthiophen-2-yl] benzenecarbothioate (CID 102593670) is S-[3-di(propan-2-yloxy)phosphorylthiophen-2-yl] benzenecarbothioate.
What is the SMILES notation for S-[3-di(propan-2-yloxy)phosphorylthiophen-2-yl] benzenecarbothioate?
The canonical SMILES for S-[3-di(propan-2-yloxy)phosphorylthiophen-2-yl] benzenecarbothioate is CC(C)OP(=O)(OC(C)C)c1ccsc1SC(=O)c1ccccc1.
What is the InChIKey of S-[3-di(propan-2-yloxy)phosphorylthiophen-2-yl] benzenecarbothioate?
The InChIKey is JMZBXYGGSRKZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21O4PS2/c1-12(2)20-22(19,21-13(3)4)15-10-11-23-17(15)24-16(18)14-8-6-5-7-9-14/h5-13H,1-4H3.
What are the key properties of S-[3-di(propan-2-yloxy)phosphorylthiophen-2-yl] benzenecarbothioate?
S-[3-di(propan-2-yloxy)phosphorylthiophen-2-yl] benzenecarbothioate has a molecular weight of 384.46 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-di(propan-2-yloxy)phosphorylthiophen-2-yl] benzenecarbothioate is sourced from PubChem (CID 102593670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).