ethoxy(phenylmethoxy)methanethione

C10H12O2S — CID 87556980

IUPACethoxy(phenylmethoxy)methanethione
SMILESCCOC(=S)OCc1ccccc1
InChIInChI=1S/C10H12O2S/c1-2-11-10(13)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyZSKPJCJGMIUURF-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.52
Rot. Bonds3

About ethoxy(phenylmethoxy)methanethione

ethoxy(phenylmethoxy)methanethione (PubChem CID 87556980) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is ethoxy(phenylmethoxy)methanethione.

Molecular Properties

Compound Nameethoxy(phenylmethoxy)methanethione
PubChem CID87556980
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Nameethoxy(phenylmethoxy)methanethione
SMILESCCOC(=S)OCc1ccccc1
InChIInChI=1S/C10H12O2S/c1-2-11-10(13)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyZSKPJCJGMIUURF-UHFFFAOYSA-N
XLogP2.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-benzyl ethanethioate;hydrochloride
CID 140957923
bis(O-benzyl carbamothioate);methanol;zinc
CID 174883043
O-benzyl chloromethanethioate
CID 15014336
3-phenylmethoxybut-2-en-2-yloxymethylbenzene
CID 86006666
1-O,4-O-dibenzyl (E)-but-2-enebis(thioate)
CID 155919956
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
O-benzyl N-aminocarbamothioate
CID 54554304
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923

Frequently Asked Questions

What is the IUPAC name of ethoxy(phenylmethoxy)methanethione?
The IUPAC name of ethoxy(phenylmethoxy)methanethione (CID 87556980) is ethoxy(phenylmethoxy)methanethione.
What is the SMILES notation for ethoxy(phenylmethoxy)methanethione?
The canonical SMILES for ethoxy(phenylmethoxy)methanethione is CCOC(=S)OCc1ccccc1.
What is the InChIKey of ethoxy(phenylmethoxy)methanethione?
The InChIKey is ZSKPJCJGMIUURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-2-11-10(13)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of ethoxy(phenylmethoxy)methanethione?
ethoxy(phenylmethoxy)methanethione has a molecular weight of 196.27 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy(phenylmethoxy)methanethione is sourced from PubChem (CID 87556980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).