(2-sulfanylphenyl)methyl acetate

C9H10O2S — CID 118370744

IUPAC(2-sulfanylphenyl)methyl acetate
SMILESCC(=O)OCc1ccccc1S
InChIInChI=1S/C9H10O2S/c1-7(10)11-6-8-4-2-3-5-9(8)12/h2-5,12H,6H2,1H3
InChIKeyCCQRFAWOOQFKFZ-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.04
Rot. Bonds2

About (2-sulfanylphenyl)methyl acetate

(2-sulfanylphenyl)methyl acetate (PubChem CID 118370744) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is (2-sulfanylphenyl)methyl acetate.

Molecular Properties

Compound Name(2-sulfanylphenyl)methyl acetate
PubChem CID118370744
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name(2-sulfanylphenyl)methyl acetate
SMILESCC(=O)OCc1ccccc1S
InChIInChI=1S/C9H10O2S/c1-7(10)11-6-8-4-2-3-5-9(8)12/h2-5,12H,6H2,1H3
InChIKeyCCQRFAWOOQFKFZ-UHFFFAOYSA-N
XLogP2.04
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;(2-methylphenyl)methyl acetate
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(2-acetyloxyphenyl)methyl acetate
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(2-propylphenyl)methyl acetate
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[2-(acetyloxymethyl)phenyl] 2-methylpropanoate
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[2-[acetyl(methyl)amino]phenyl]methyl acetate
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benzyl acetate
CID 8785
4-[2-(acetyloxymethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70457655
(6-methylnaphthalen-1-yl)methyl acetate
CID 13499502
[2-[2-(methylselanylmethyl)phenyl]selanylphenyl]methyl acetate
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Frequently Asked Questions

What is the IUPAC name of (2-sulfanylphenyl)methyl acetate?
The IUPAC name of (2-sulfanylphenyl)methyl acetate (CID 118370744) is (2-sulfanylphenyl)methyl acetate.
What is the SMILES notation for (2-sulfanylphenyl)methyl acetate?
The canonical SMILES for (2-sulfanylphenyl)methyl acetate is CC(=O)OCc1ccccc1S.
What is the InChIKey of (2-sulfanylphenyl)methyl acetate?
The InChIKey is CCQRFAWOOQFKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-7(10)11-6-8-4-2-3-5-9(8)12/h2-5,12H,6H2,1H3.
What are the key properties of (2-sulfanylphenyl)methyl acetate?
(2-sulfanylphenyl)methyl acetate has a molecular weight of 182.24 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylphenyl)methyl acetate is sourced from PubChem (CID 118370744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).