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

C6H11NO4S — CID 2999519

IUPACmethyl N-(1,1-dioxothiolan-3-yl)carbamate
SMILESCOC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C6H11NO4S/c1-11-6(8)7-5-2-3-12(9,10)4-5/h5H,2-4H2,1H3,(H,7,8)
InChIKeyLNBQVPKVAVZEFD-UHFFFAOYSA-N
MW193.22 g/mol
LogP-0.47
Rot. Bonds1

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

methyl N-(1,1-dioxothiolan-3-yl)carbamate (PubChem CID 2999519) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is methyl N-(1,1-dioxothiolan-3-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(1,1-dioxothiolan-3-yl)carbamate
PubChem CID2999519
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Namemethyl N-(1,1-dioxothiolan-3-yl)carbamate
SMILESCOC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C6H11NO4S/c1-11-6(8)7-5-2-3-12(9,10)4-5/h5H,2-4H2,1H3,(H,7,8)
InChIKeyLNBQVPKVAVZEFD-UHFFFAOYSA-N
XLogP-0.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108526860
N-(1,1-dioxothiolan-3-yl)carbamoyl iodide
CID 126633838
3-[(3R)-1,1-dioxothiolan-3-yl]-1,1-dimethylurea
CID 7361259
2,2-dibromoethyl N-[(3S)-1,1-dioxothiolan-3-yl]carbamate
CID 94854090
N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide
CID 3806585
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)propanamide
CID 78972072
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea
CID 98160954
[4-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyloxy]phenyl]propan-2-yl]phenyl] N-[(3R)-1,1-dioxothiolan-3-yl]carbamate
CID 98326732

Frequently Asked Questions

What is the IUPAC name of methyl N-(1,1-dioxothiolan-3-yl)carbamate?
The IUPAC name of methyl N-(1,1-dioxothiolan-3-yl)carbamate (CID 2999519) is methyl N-(1,1-dioxothiolan-3-yl)carbamate.
What is the SMILES notation for methyl N-(1,1-dioxothiolan-3-yl)carbamate?
The canonical SMILES for methyl N-(1,1-dioxothiolan-3-yl)carbamate is COC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of methyl N-(1,1-dioxothiolan-3-yl)carbamate?
The InChIKey is LNBQVPKVAVZEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S/c1-11-6(8)7-5-2-3-12(9,10)4-5/h5H,2-4H2,1H3,(H,7,8).
What are the key properties of methyl N-(1,1-dioxothiolan-3-yl)carbamate?
methyl N-(1,1-dioxothiolan-3-yl)carbamate has a molecular weight of 193.22 g/mol, XLogP of -0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1,1-dioxothiolan-3-yl)carbamate is sourced from PubChem (CID 2999519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).