S-phenoxy N-phenoxysulfanylcarbonylcarbamothioate

C14H11NO4S2 — CID 173405515

IUPACS-phenoxy N-phenoxysulfanylcarbonylcarbamothioate
SMILESO=C(NC(=O)SOc1ccccc1)SOc1ccccc1
InChIInChI=1S/C14H11NO4S2/c16-13(20-18-11-7-3-1-4-8-11)15-14(17)21-19-12-9-5-2-6-10-12/h1-10H,(H,15,16,17)
InChIKeyFQWMZXQYPWJGLO-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.27
Rot. Bonds4

About S-phenoxy N-phenoxysulfanylcarbonylcarbamothioate

S-phenoxy N-phenoxysulfanylcarbonylcarbamothioate (PubChem CID 173405515) has the molecular formula C14H11NO4S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is S-phenoxy N-phenoxysulfanylcarbonylcarbamothioate.

Molecular Properties

Compound NameS-phenoxy N-phenoxysulfanylcarbonylcarbamothioate
PubChem CID173405515
Molecular FormulaC14H11NO4S2
Molecular Weight321.38 g/mol
Exact Mass321.01
IUPAC NameS-phenoxy N-phenoxysulfanylcarbonylcarbamothioate
SMILESO=C(NC(=O)SOc1ccccc1)SOc1ccccc1
InChIInChI=1S/C14H11NO4S2/c16-13(20-18-11-7-3-1-4-8-11)15-14(17)21-19-12-9-5-2-6-10-12/h1-10H,(H,15,16,17)
InChIKeyFQWMZXQYPWJGLO-UHFFFAOYSA-N
XLogP4.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 57435787
CID 57435787
phenyl N-(phenoxycarbonylamino)carbamate
CID 14365715
phenyl N-phenoxycarbonylcarbamate
CID 11043392
phenoxy N'-phenylcarbamimidothioate
CID 67856297
phenyl 2,2-difluoro-2-methylsulfanylacetate
CID 101183893
phenyl hydrogen carbonate;sulfur dioxide
CID 67864453
aluminum phenyl carbonate
CID 175478970
phenyl N-(methylamino)carbamate
CID 59676988
phenyl N-benzoylcarbamate
CID 66560330
phenyl N-[(E)-3-(phenoxycarbonylamino)but-2-en-2-yl]carbamate
CID 166171820
2,2,2-trifluoro-N-phenoxyacetamide
CID 86124440
3-oxo-3-phenoxypropanoic acid
CID 3015801

Frequently Asked Questions

What is the IUPAC name of S-phenoxy N-phenoxysulfanylcarbonylcarbamothioate?
The IUPAC name of S-phenoxy N-phenoxysulfanylcarbonylcarbamothioate (CID 173405515) is S-phenoxy N-phenoxysulfanylcarbonylcarbamothioate.
What is the SMILES notation for S-phenoxy N-phenoxysulfanylcarbonylcarbamothioate?
The canonical SMILES for S-phenoxy N-phenoxysulfanylcarbonylcarbamothioate is O=C(NC(=O)SOc1ccccc1)SOc1ccccc1.
What is the InChIKey of S-phenoxy N-phenoxysulfanylcarbonylcarbamothioate?
The InChIKey is FQWMZXQYPWJGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S2/c16-13(20-18-11-7-3-1-4-8-11)15-14(17)21-19-12-9-5-2-6-10-12/h1-10H,(H,15,16,17).
What are the key properties of S-phenoxy N-phenoxysulfanylcarbonylcarbamothioate?
S-phenoxy N-phenoxysulfanylcarbonylcarbamothioate has a molecular weight of 321.38 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenoxy N-phenoxysulfanylcarbonylcarbamothioate is sourced from PubChem (CID 173405515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).