O-phenoxycarbonyl chloromethanethioate

C8H5ClO3S — CID 150306756

IUPACO-phenoxycarbonyl chloromethanethioate
SMILESO=C(OC(=S)Cl)Oc1ccccc1
InChIInChI=1S/C8H5ClO3S/c9-7(13)12-8(10)11-6-4-2-1-3-5-6/h1-5H
InChIKeyGKTLNRZYWACUPZ-UHFFFAOYSA-N
MW216.65 g/mol
LogP2.73
Rot. Bonds1

About O-phenoxycarbonyl chloromethanethioate

O-phenoxycarbonyl chloromethanethioate (PubChem CID 150306756) has the molecular formula C8H5ClO3S and a molecular weight of 216.65 g/mol. Its IUPAC name is O-phenoxycarbonyl chloromethanethioate.

Molecular Properties

Compound NameO-phenoxycarbonyl chloromethanethioate
PubChem CID150306756
Molecular FormulaC8H5ClO3S
Molecular Weight216.65 g/mol
Exact Mass215.96
IUPAC NameO-phenoxycarbonyl chloromethanethioate
SMILESO=C(OC(=S)Cl)Oc1ccccc1
InChIInChI=1S/C8H5ClO3S/c9-7(13)12-8(10)11-6-4-2-1-3-5-6/h1-5H
InChIKeyGKTLNRZYWACUPZ-UHFFFAOYSA-N
XLogP2.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.65
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

azane;carbamoyl phenyl carbonate
CID 175328775
iron;phenyl carbonochloridate
CID 159914445
[(E)-but-2-en-2-yl] phenyl carbonate
CID 121217638
[4-(4-phenoxycarbonyloxyphenyl)phenyl] phenyl carbonate
CID 143295310
diphenyl carbonate;ethane;molecular iodine
CID 159087497
phenoxycarbonyl 2-methylbut-2-enoate
CID 175490227
buta-1,3-diene;diphenyl carbonate
CID 87173366
methanamine;phenyl carbonochloridate
CID 91260916
diphenyl carbonate;phenyl acetate
CID 90936233
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
ethane;methyl phenyl carbonate
CID 91113838
(4-fluorophenyl) phenyl carbonate
CID 555788

Frequently Asked Questions

What is the IUPAC name of O-phenoxycarbonyl chloromethanethioate?
The IUPAC name of O-phenoxycarbonyl chloromethanethioate (CID 150306756) is O-phenoxycarbonyl chloromethanethioate.
What is the SMILES notation for O-phenoxycarbonyl chloromethanethioate?
The canonical SMILES for O-phenoxycarbonyl chloromethanethioate is O=C(OC(=S)Cl)Oc1ccccc1.
What is the InChIKey of O-phenoxycarbonyl chloromethanethioate?
The InChIKey is GKTLNRZYWACUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClO3S/c9-7(13)12-8(10)11-6-4-2-1-3-5-6/h1-5H.
What are the key properties of O-phenoxycarbonyl chloromethanethioate?
O-phenoxycarbonyl chloromethanethioate has a molecular weight of 216.65 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-phenoxycarbonyl chloromethanethioate is sourced from PubChem (CID 150306756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).