benzyl 2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate

C18H20O3S — CID 71434878

IUPACbenzyl 2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
SMILESCC1(C)C(C=C2CCSC2=O)C1C(=O)OCc1ccccc1
InChIInChI=1S/C18H20O3S/c1-18(2)14(10-13-8-9-22-17(13)20)15(18)16(19)21-11-12-6-4-3-5-7-12/h3-7,10,14-15H,8-9,11H2,1-2H3
InChIKeyPBWHIWMXQJJPNX-UHFFFAOYSA-N
MW316.42 g/mol
LogP3.59
Rot. Bonds4

About benzyl 2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate

benzyl 2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate (PubChem CID 71434878) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is benzyl 2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
PubChem CID71434878
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Namebenzyl 2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
SMILESCC1(C)C(C=C2CCSC2=O)C1C(=O)OCc1ccccc1
InChIInChI=1S/C18H20O3S/c1-18(2)14(10-13-8-9-22-17(13)20)15(18)16(19)21-11-12-6-4-3-5-7-12/h3-7,10,14-15H,8-9,11H2,1-2H3
InChIKeyPBWHIWMXQJJPNX-UHFFFAOYSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
The IUPAC name of benzyl 2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate (CID 71434878) is benzyl 2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for benzyl 2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for benzyl 2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate is CC1(C)C(C=C2CCSC2=O)C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
The InChIKey is PBWHIWMXQJJPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-18(2)14(10-13-8-9-22-17(13)20)15(18)16(19)21-11-12-6-4-3-5-7-12/h3-7,10,14-15H,8-9,11H2,1-2H3.
What are the key properties of benzyl 2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
benzyl 2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate has a molecular weight of 316.42 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71434878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).