ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate

C8H15NO4S — CID 3091624

IUPACethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
SMILESCCOC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO4S/c1-2-13-8(10)9-5-7-3-4-14(11,12)6-7/h7H,2-6H2,1H3,(H,9,10)
InChIKeyLZXGUEUTYRFZOS-UHFFFAOYSA-N
MW221.28 g/mol
LogP0.17
Rot. Bonds3

About ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate

ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate (PubChem CID 3091624) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
PubChem CID3091624
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Nameethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
SMILESCCOC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO4S/c1-2-13-8(10)9-5-7-3-4-14(11,12)6-7/h7H,2-6H2,1H3,(H,9,10)
InChIKeyLZXGUEUTYRFZOS-UHFFFAOYSA-N
XLogP0.17
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 ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate
CID 94854222
6-[(1,1-dioxothiolan-3-yl)methylcarbamoyloxy]hexyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 43828162
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylpentanamide
CID 54915645
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
[(E)-1-cyclopropylethylideneamino] N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 43827573
ethyl 2-[2-[(1,1-dioxothiolan-3-yl)methylamino]ethoxy]acetate
CID 103242576
ethyl N-(cyclohexylmethyl)carbamate;molecular hydrogen
CID 144717784
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(methylamino)acetamide
CID 61058518
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide
CID 61058403
2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutanamide
CID 114290613
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 107904735
ethyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate
CID 81046471

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate?
The IUPAC name of ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate (CID 3091624) is ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate.
What is the SMILES notation for ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate?
The canonical SMILES for ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate is CCOC(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate?
The InChIKey is LZXGUEUTYRFZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-2-13-8(10)9-5-7-3-4-14(11,12)6-7/h7H,2-6H2,1H3,(H,9,10).
What are the key properties of ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate?
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate has a molecular weight of 221.28 g/mol, XLogP of 0.17, 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-3-yl)methyl]carbamate is sourced from PubChem (CID 3091624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).