O-benzyl ethanethioate;hydrochloride

C9H11ClOS — CID 140957923

IUPACO-benzyl ethanethioate;hydrochloride
SMILESCC(=S)OCc1ccccc1.Cl
InChIInChI=1S/C9H10OS.ClH/c1-8(11)10-7-9-5-3-2-4-6-9;/h2-6H,7H2,1H3;1H
InChIKeyVNULIVMRJYZYDZ-UHFFFAOYSA-N
MW202.71 g/mol
LogP2.97
Rot. Bonds2

About O-benzyl ethanethioate;hydrochloride

O-benzyl ethanethioate;hydrochloride (PubChem CID 140957923) has the molecular formula C9H11ClOS and a molecular weight of 202.71 g/mol. Its IUPAC name is O-benzyl ethanethioate;hydrochloride.

Molecular Properties

Compound NameO-benzyl ethanethioate;hydrochloride
PubChem CID140957923
Molecular FormulaC9H11ClOS
Molecular Weight202.71 g/mol
Exact Mass202.02
IUPAC NameO-benzyl ethanethioate;hydrochloride
SMILESCC(=S)OCc1ccccc1.Cl
InChIInChI=1S/C9H10OS.ClH/c1-8(11)10-7-9-5-3-2-4-6-9;/h2-6H,7H2,1H3;1H
InChIKeyVNULIVMRJYZYDZ-UHFFFAOYSA-N
XLogP2.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.71
LogP ≤ 52.97
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

3-phenylmethoxybut-2-en-2-yloxymethylbenzene
CID 86006666
ethoxy(phenylmethoxy)methanethione
CID 87556980
O-(pyridin-4-ylmethyl) ethanethioate
CID 75412608
bis(O-benzyl carbamothioate);methanol;zinc
CID 174883043
O-benzyl chloromethanethioate
CID 15014336
benzyl acetate
CID 8785
1-O,4-O-dibenzyl (E)-but-2-enebis(thioate)
CID 155919956
O-benzyl N-aminocarbamothioate
CID 54554304
benzyl acetate;carbamic acid
CID 159542161
benzyl acetate;molecular nitrogen
CID 174861862
benzyl carbamate;heptahydrochloride
CID 141351835
benzyl acetate;formonitrile
CID 175329925

Frequently Asked Questions

What is the IUPAC name of O-benzyl ethanethioate;hydrochloride?
The IUPAC name of O-benzyl ethanethioate;hydrochloride (CID 140957923) is O-benzyl ethanethioate;hydrochloride.
What is the SMILES notation for O-benzyl ethanethioate;hydrochloride?
The canonical SMILES for O-benzyl ethanethioate;hydrochloride is CC(=S)OCc1ccccc1.Cl.
What is the InChIKey of O-benzyl ethanethioate;hydrochloride?
The InChIKey is VNULIVMRJYZYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS.ClH/c1-8(11)10-7-9-5-3-2-4-6-9;/h2-6H,7H2,1H3;1H.
What are the key properties of O-benzyl ethanethioate;hydrochloride?
O-benzyl ethanethioate;hydrochloride has a molecular weight of 202.71 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-benzyl ethanethioate;hydrochloride is sourced from PubChem (CID 140957923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).