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

C8H15NO4S — CID 81046471

IUPACethyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate
SMILESCCOC(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C8H15NO4S/c1-2-13-8(10)9-6-7-4-3-5-14(7,11)12/h7H,2-6H2,1H3,(H,9,10)
InChIKeyDKOBUWRIGIFLDP-UHFFFAOYSA-N
MW221.28 g/mol
LogP0.31
Rot. Bonds3

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

ethyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate (PubChem CID 81046471) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is ethyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate
PubChem CID81046471
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Nameethyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate
SMILESCCOC(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C8H15NO4S/c1-2-13-8(10)9-6-7-4-3-5-14(7,11)12/h7H,2-6H2,1H3,(H,9,10)
InChIKeyDKOBUWRIGIFLDP-UHFFFAOYSA-N
XLogP0.31
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(1,1-dioxothiolan-2-yl)methylamino]butanoate
CID 81039682
phenyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate
CID 81046250
1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea
CID 97027617
N-[(1,1-dioxothiolan-2-yl)methyl]-2-sulfanylacetamide
CID 81046326
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624
1-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-3-pentylurea
CID 97027573
(2R)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3,3-dimethylbutanamide
CID 103930251
ethyl 4-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116698164
N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide
CID 81039292
N-[(1,1-dioxothiolan-2-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 81038798
4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide
CID 81038544
ethyl N-(cyclohexylmethyl)carbamate;molecular hydrogen
CID 144717784

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate?
The IUPAC name of ethyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate (CID 81046471) is ethyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate.
What is the SMILES notation for ethyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate?
The canonical SMILES for ethyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate is CCOC(=O)NCC1CCCS1(=O)=O.
What is the InChIKey of ethyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate?
The InChIKey is DKOBUWRIGIFLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-2-13-8(10)9-6-7-4-3-5-14(7,11)12/h7H,2-6H2,1H3,(H,9,10).
What are the key properties of ethyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate?
ethyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate has a molecular weight of 221.28 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate is sourced from PubChem (CID 81046471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).