phenyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate

C12H15NO4S — CID 81046250

IUPACphenyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate
SMILESO=C(NCC1CCCS1(=O)=O)Oc1ccccc1
InChIInChI=1S/C12H15NO4S/c14-12(17-10-5-2-1-3-6-10)13-9-11-7-4-8-18(11,15)16/h1-3,5-6,11H,4,7-9H2,(H,13,14)
InChIKeyUFYWLNQALFEAAN-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.35
Rot. Bonds3

About phenyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate

phenyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate (PubChem CID 81046250) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is phenyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate.

Molecular Properties

Compound Namephenyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate
PubChem CID81046250
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Namephenyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate
SMILESO=C(NCC1CCCS1(=O)=O)Oc1ccccc1
InChIInChI=1S/C12H15NO4S/c14-12(17-10-5-2-1-3-6-10)13-9-11-7-4-8-18(11,15)16/h1-3,5-6,11H,4,7-9H2,(H,13,14)
InChIKeyUFYWLNQALFEAAN-UHFFFAOYSA-N
XLogP1.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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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Related Compounds

ethyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate
CID 81046471
N-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide
CID 107032922
N-[(1,1-dioxothiolan-2-yl)methyl]-2-hydroxy-3-methylbenzamide
CID 81040165
1-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-3-(2-phenylphenyl)urea
CID 97082977
phenyl N-[[5-[(phenoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]carbamate
CID 21249452
3-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea
CID 99788559
N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-3-methylbenzamide
CID 81344083
phenyl N-(thiolan-3-ylmethyl)carbamate
CID 107298409
phenyl N-[(3-methylcyclopentyl)methyl]carbamate
CID 107415485
N-[(1,1-dioxothiolan-2-yl)methyl]-2-(ethylamino)benzamide
CID 81039861
3-[(1,1-dioxothiolan-2-yl)methylamino]-2-phenylpropanoic acid
CID 81039158
N-[(1,1-dioxothiolan-2-yl)methyl]-2-sulfanylacetamide
CID 81046326

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate?
The IUPAC name of phenyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate (CID 81046250) is phenyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate.
What is the SMILES notation for phenyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate?
The canonical SMILES for phenyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate is O=C(NCC1CCCS1(=O)=O)Oc1ccccc1.
What is the InChIKey of phenyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate?
The InChIKey is UFYWLNQALFEAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c14-12(17-10-5-2-1-3-6-10)13-9-11-7-4-8-18(11,15)16/h1-3,5-6,11H,4,7-9H2,(H,13,14).
What are the key properties of phenyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate?
phenyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate has a molecular weight of 269.32 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate is sourced from PubChem (CID 81046250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).