benzyl 2-(thietan-3-ylidene)acetate

C12H12O2S — CID 71669226

IUPACbenzyl 2-(thietan-3-ylidene)acetate
SMILESO=C(C=C1CSC1)OCc1ccccc1
InChIInChI=1S/C12H12O2S/c13-12(6-11-8-15-9-11)14-7-10-4-2-1-3-5-10/h1-6H,7-9H2
InChIKeyYRMJBZIPJOULRP-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.40
Rot. Bonds3

About benzyl 2-(thietan-3-ylidene)acetate

benzyl 2-(thietan-3-ylidene)acetate (PubChem CID 71669226) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is benzyl 2-(thietan-3-ylidene)acetate.

Molecular Properties

Compound Namebenzyl 2-(thietan-3-ylidene)acetate
PubChem CID71669226
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Namebenzyl 2-(thietan-3-ylidene)acetate
SMILESO=C(C=C1CSC1)OCc1ccccc1
InChIInChI=1S/C12H12O2S/c13-12(6-11-8-15-9-11)14-7-10-4-2-1-3-5-10/h1-6H,7-9H2
InChIKeyYRMJBZIPJOULRP-UHFFFAOYSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (2E)-2-(3H-1-benzofuran-2-ylidene)acetate
CID 56642723
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
dibenzyl (Z)-2-aminobut-2-enedioate
CID 138567184
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
benzyl (E)-but-2-enoate
CID 5356259
benzyl 2-hydroxyiminoacetate
CID 139661183
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
ethyl (2Z)-5-methyl-2-(2-oxo-2-phenylmethoxyethylidene)-3,6-dihydro-1,3-thiazine-4-carboxylate
CID 101211774
benzyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate
CID 101144105
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(thietan-3-ylidene)acetate?
The IUPAC name of benzyl 2-(thietan-3-ylidene)acetate (CID 71669226) is benzyl 2-(thietan-3-ylidene)acetate.
What is the SMILES notation for benzyl 2-(thietan-3-ylidene)acetate?
The canonical SMILES for benzyl 2-(thietan-3-ylidene)acetate is O=C(C=C1CSC1)OCc1ccccc1.
What is the InChIKey of benzyl 2-(thietan-3-ylidene)acetate?
The InChIKey is YRMJBZIPJOULRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c13-12(6-11-8-15-9-11)14-7-10-4-2-1-3-5-10/h1-6H,7-9H2.
What are the key properties of benzyl 2-(thietan-3-ylidene)acetate?
benzyl 2-(thietan-3-ylidene)acetate has a molecular weight of 220.29 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(thietan-3-ylidene)acetate is sourced from PubChem (CID 71669226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).