phenyl N-(3-methyl-1,1-dioxothiolan-3-yl)carbamate

C12H15NO4S — CID 3814672

IUPACphenyl N-(3-methyl-1,1-dioxothiolan-3-yl)carbamate
SMILESCC1(NC(=O)Oc2ccccc2)CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO4S/c1-12(7-8-18(15,16)9-12)13-11(14)17-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,14)
InChIKeyRAURIDXEUFZUPX-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.35
Rot. Bonds2

About phenyl N-(3-methyl-1,1-dioxothiolan-3-yl)carbamate

phenyl N-(3-methyl-1,1-dioxothiolan-3-yl)carbamate (PubChem CID 3814672) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is phenyl N-(3-methyl-1,1-dioxothiolan-3-yl)carbamate.

Molecular Properties

Compound Namephenyl N-(3-methyl-1,1-dioxothiolan-3-yl)carbamate
PubChem CID3814672
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Namephenyl N-(3-methyl-1,1-dioxothiolan-3-yl)carbamate
SMILESCC1(NC(=O)Oc2ccccc2)CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO4S/c1-12(7-8-18(15,16)9-12)13-11(14)17-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,14)
InChIKeyRAURIDXEUFZUPX-UHFFFAOYSA-N
XLogP1.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenyl N-(3-methyl-1,1-dioxothiolan-3-yl)carbamate?
The IUPAC name of phenyl N-(3-methyl-1,1-dioxothiolan-3-yl)carbamate (CID 3814672) is phenyl N-(3-methyl-1,1-dioxothiolan-3-yl)carbamate.
What is the SMILES notation for phenyl N-(3-methyl-1,1-dioxothiolan-3-yl)carbamate?
The canonical SMILES for phenyl N-(3-methyl-1,1-dioxothiolan-3-yl)carbamate is CC1(NC(=O)Oc2ccccc2)CCS(=O)(=O)C1.
What is the InChIKey of phenyl N-(3-methyl-1,1-dioxothiolan-3-yl)carbamate?
The InChIKey is RAURIDXEUFZUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-12(7-8-18(15,16)9-12)13-11(14)17-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,14).
What are the key properties of phenyl N-(3-methyl-1,1-dioxothiolan-3-yl)carbamate?
phenyl N-(3-methyl-1,1-dioxothiolan-3-yl)carbamate has a molecular weight of 269.32 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(3-methyl-1,1-dioxothiolan-3-yl)carbamate is sourced from PubChem (CID 3814672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).