methyl N-[2-(3-oxocyclohexen-1-yl)phenyl]-N-(thiiran-2-yl)carbamate

C16H17NO3S — CID 101461968

IUPACmethyl N-[2-(3-oxocyclohexen-1-yl)phenyl]-N-(thiiran-2-yl)carbamate
SMILESCOC(=O)N(c1ccccc1C1=CC(=O)CCC1)C1CS1
InChIInChI=1S/C16H17NO3S/c1-20-16(19)17(15-10-21-15)14-8-3-2-7-13(14)11-5-4-6-12(18)9-11/h2-3,7-9,15H,4-6,10H2,1H3
InChIKeyFGBLWRHMBAIJCX-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.47
Rot. Bonds3

About methyl N-[2-(3-oxocyclohexen-1-yl)phenyl]-N-(thiiran-2-yl)carbamate

methyl N-[2-(3-oxocyclohexen-1-yl)phenyl]-N-(thiiran-2-yl)carbamate (PubChem CID 101461968) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is methyl N-[2-(3-oxocyclohexen-1-yl)phenyl]-N-(thiiran-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-[2-(3-oxocyclohexen-1-yl)phenyl]-N-(thiiran-2-yl)carbamate
PubChem CID101461968
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Namemethyl N-[2-(3-oxocyclohexen-1-yl)phenyl]-N-(thiiran-2-yl)carbamate
SMILESCOC(=O)N(c1ccccc1C1=CC(=O)CCC1)C1CS1
InChIInChI=1S/C16H17NO3S/c1-20-16(19)17(15-10-21-15)14-8-3-2-7-13(14)11-5-4-6-12(18)9-11/h2-3,7-9,15H,4-6,10H2,1H3
InChIKeyFGBLWRHMBAIJCX-UHFFFAOYSA-N
XLogP3.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(3-oxocyclohexen-1-yl)phenyl]-N-(thiiran-2-yl)carbamate?
The IUPAC name of methyl N-[2-(3-oxocyclohexen-1-yl)phenyl]-N-(thiiran-2-yl)carbamate (CID 101461968) is methyl N-[2-(3-oxocyclohexen-1-yl)phenyl]-N-(thiiran-2-yl)carbamate.
What is the SMILES notation for methyl N-[2-(3-oxocyclohexen-1-yl)phenyl]-N-(thiiran-2-yl)carbamate?
The canonical SMILES for methyl N-[2-(3-oxocyclohexen-1-yl)phenyl]-N-(thiiran-2-yl)carbamate is COC(=O)N(c1ccccc1C1=CC(=O)CCC1)C1CS1.
What is the InChIKey of methyl N-[2-(3-oxocyclohexen-1-yl)phenyl]-N-(thiiran-2-yl)carbamate?
The InChIKey is FGBLWRHMBAIJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-20-16(19)17(15-10-21-15)14-8-3-2-7-13(14)11-5-4-6-12(18)9-11/h2-3,7-9,15H,4-6,10H2,1H3.
What are the key properties of methyl N-[2-(3-oxocyclohexen-1-yl)phenyl]-N-(thiiran-2-yl)carbamate?
methyl N-[2-(3-oxocyclohexen-1-yl)phenyl]-N-(thiiran-2-yl)carbamate has a molecular weight of 303.38 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(3-oxocyclohexen-1-yl)phenyl]-N-(thiiran-2-yl)carbamate is sourced from PubChem (CID 101461968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).