(1-phenylsulfanylcyclopropyl) acetate

C11H12O2S — CID 10954773

IUPAC(1-phenylsulfanylcyclopropyl) acetate
SMILESCC(=O)OC1(Sc2ccccc2)CC1
InChIInChI=1S/C11H12O2S/c1-9(12)13-11(7-8-11)14-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyBFYLOSNYZNJKCW-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.83
Rot. Bonds3

About (1-phenylsulfanylcyclopropyl) acetate

(1-phenylsulfanylcyclopropyl) acetate (PubChem CID 10954773) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is (1-phenylsulfanylcyclopropyl) acetate.

Molecular Properties

Compound Name(1-phenylsulfanylcyclopropyl) acetate
PubChem CID10954773
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name(1-phenylsulfanylcyclopropyl) acetate
SMILESCC(=O)OC1(Sc2ccccc2)CC1
InChIInChI=1S/C11H12O2S/c1-9(12)13-11(7-8-11)14-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyBFYLOSNYZNJKCW-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2-oxo-3-phenylsulfanylspiro[3.5]nonan-3-yl) acetate
CID 10804472
(1-phenylcyclopropyl) acetate
CID 121216912
[(3S,4S)-1-methyl-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl] acetate
CID 58843843
[1-[(E)-but-2-en-2-yl]cyclopropyl]sulfanylbenzene
CID 14968769
2-phenylsulfanylspiro[3.5]nonane-2-carboxylic acid
CID 65142377
4-hydroxy-4-(1-phenylsulfanylcyclopentyl)butan-2-one
CID 86099453
2-(1-phenylsulfanylcyclobutyl)acetic acid
CID 66745606
[(4R)-1,3,3-trimethyl-4-phenylpiperidin-4-yl] acetate
CID 708780
N-methyl-N'-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide
CID 90604785
1-phenylsulfanylcyclopent-3-ene-1-carboxylic acid
CID 65353087
S-phenyl (2S,3S)-3-hydroxy-2-methyl-3-(1-phenylsulfanylcyclopentyl)propanethioate
CID 11111514
N'-(4-acetamidophenyl)-N-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide
CID 90604856

Frequently Asked Questions

What is the IUPAC name of (1-phenylsulfanylcyclopropyl) acetate?
The IUPAC name of (1-phenylsulfanylcyclopropyl) acetate (CID 10954773) is (1-phenylsulfanylcyclopropyl) acetate.
What is the SMILES notation for (1-phenylsulfanylcyclopropyl) acetate?
The canonical SMILES for (1-phenylsulfanylcyclopropyl) acetate is CC(=O)OC1(Sc2ccccc2)CC1.
What is the InChIKey of (1-phenylsulfanylcyclopropyl) acetate?
The InChIKey is BFYLOSNYZNJKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-9(12)13-11(7-8-11)14-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of (1-phenylsulfanylcyclopropyl) acetate?
(1-phenylsulfanylcyclopropyl) acetate has a molecular weight of 208.28 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylsulfanylcyclopropyl) acetate is sourced from PubChem (CID 10954773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).