(1-phenyl-1-sulfanylidenepropan-2-yl) acetate

C11H12O2S — CID 173407900

IUPAC(1-phenyl-1-sulfanylidenepropan-2-yl) acetate
SMILESCC(=O)OC(C)C(=S)c1ccccc1
InChIInChI=1S/C11H12O2S/c1-8(13-9(2)12)11(14)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyCPMGETWHEXFDLL-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.36
Rot. Bonds3

About (1-phenyl-1-sulfanylidenepropan-2-yl) acetate

(1-phenyl-1-sulfanylidenepropan-2-yl) acetate (PubChem CID 173407900) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is (1-phenyl-1-sulfanylidenepropan-2-yl) acetate.

Molecular Properties

Compound Name(1-phenyl-1-sulfanylidenepropan-2-yl) acetate
PubChem CID173407900
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name(1-phenyl-1-sulfanylidenepropan-2-yl) acetate
SMILESCC(=O)OC(C)C(=S)c1ccccc1
InChIInChI=1S/C11H12O2S/c1-8(13-9(2)12)11(14)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyCPMGETWHEXFDLL-UHFFFAOYSA-N
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-methyl-4-phenylbut-3-en-2-yl] acetate
CID 57372595
[(2R)-4-oxo-4-phenylbutan-2-yl] acetate
CID 71440942
[(2S)-1-anilino-1-oxopropan-2-yl] acetate
CID 7000051
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
2-amino-1-phenylpropane-1-thione
CID 175332541
(4-methyl-1,1-diphenylpent-1-en-3-yl) acetate
CID 101081255
[(Z)-3-chloro-4-phenylbut-3-en-2-yl] acetate
CID 10823055
[(E,2R)-5-methyl-4-phenylhex-3-en-2-yl] acetate
CID 11481678
(2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid
CID 132579135
[1-(3-methylphenyl)-1-oxopropan-2-yl] acetate
CID 174596845
(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
[(2S)-1-oxo-1-[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-acetyloxypropanoate
CID 126688929

Frequently Asked Questions

What is the IUPAC name of (1-phenyl-1-sulfanylidenepropan-2-yl) acetate?
The IUPAC name of (1-phenyl-1-sulfanylidenepropan-2-yl) acetate (CID 173407900) is (1-phenyl-1-sulfanylidenepropan-2-yl) acetate.
What is the SMILES notation for (1-phenyl-1-sulfanylidenepropan-2-yl) acetate?
The canonical SMILES for (1-phenyl-1-sulfanylidenepropan-2-yl) acetate is CC(=O)OC(C)C(=S)c1ccccc1.
What is the InChIKey of (1-phenyl-1-sulfanylidenepropan-2-yl) acetate?
The InChIKey is CPMGETWHEXFDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-8(13-9(2)12)11(14)10-6-4-3-5-7-10/h3-8H,1-2H3.
What are the key properties of (1-phenyl-1-sulfanylidenepropan-2-yl) acetate?
(1-phenyl-1-sulfanylidenepropan-2-yl) acetate has a molecular weight of 208.28 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyl-1-sulfanylidenepropan-2-yl) acetate is sourced from PubChem (CID 173407900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).