O-benzyl chloromethanethioate

C8H7ClOS — CID 15014336

IUPACO-benzyl chloromethanethioate
SMILESS=C(Cl)OCc1ccccc1
InChIInChI=1S/C8H7ClOS/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeySFSPOXSIVFSJHM-UHFFFAOYSA-N
MW186.66 g/mol
LogP2.73
Rot. Bonds2

About O-benzyl chloromethanethioate

O-benzyl chloromethanethioate (PubChem CID 15014336) has the molecular formula C8H7ClOS and a molecular weight of 186.66 g/mol. Its IUPAC name is O-benzyl chloromethanethioate.

Molecular Properties

Compound NameO-benzyl chloromethanethioate
PubChem CID15014336
Molecular FormulaC8H7ClOS
Molecular Weight186.66 g/mol
Exact Mass185.99
IUPAC NameO-benzyl chloromethanethioate
SMILESS=C(Cl)OCc1ccccc1
InChIInChI=1S/C8H7ClOS/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeySFSPOXSIVFSJHM-UHFFFAOYSA-N
XLogP2.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.66
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-O,4-O-dibenzyl (E)-but-2-enebis(thioate)
CID 155919956
benzyl carbonochloridate
CID 10387
O-benzyl ethanethioate;hydrochloride
CID 140957923
bis(O-benzyl carbamothioate);methanol;zinc
CID 174883043
O-benzyl N-aminocarbamothioate
CID 54554304
benzyl 2-chloro-2-oxoacetate
CID 11019858
ethoxy(phenylmethoxy)methanethione
CID 87556980
sodium;O-benzyl carbamothioate;carbamothioate
CID 166769787
3-phenylmethoxybut-2-en-2-yloxymethylbenzene
CID 86006666
O-benzyl benzylsulfanylmethanethioate
CID 12651692
CID 174906307
CID 174906307
benzyl carbonochloridate;toluene
CID 86663382

Frequently Asked Questions

What is the IUPAC name of O-benzyl chloromethanethioate?
The IUPAC name of O-benzyl chloromethanethioate (CID 15014336) is O-benzyl chloromethanethioate.
What is the SMILES notation for O-benzyl chloromethanethioate?
The canonical SMILES for O-benzyl chloromethanethioate is S=C(Cl)OCc1ccccc1.
What is the InChIKey of O-benzyl chloromethanethioate?
The InChIKey is SFSPOXSIVFSJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClOS/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of O-benzyl chloromethanethioate?
O-benzyl chloromethanethioate has a molecular weight of 186.66 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-benzyl chloromethanethioate is sourced from PubChem (CID 15014336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).