methyl N-[2-(1,1-dioxothiolan-3-yl)ethyl]carbamate

C8H15NO4S — CID 110722962

IUPACmethyl N-[2-(1,1-dioxothiolan-3-yl)ethyl]carbamate
SMILESCOC(=O)NCCC1CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO4S/c1-13-8(10)9-4-2-7-3-5-14(11,12)6-7/h7H,2-6H2,1H3,(H,9,10)
InChIKeyQGZSPWNRGAACFB-UHFFFAOYSA-N
MW221.28 g/mol
LogP0.17
Rot. Bonds3

About methyl N-[2-(1,1-dioxothiolan-3-yl)ethyl]carbamate

methyl N-[2-(1,1-dioxothiolan-3-yl)ethyl]carbamate (PubChem CID 110722962) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl N-[2-(1,1-dioxothiolan-3-yl)ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(1,1-dioxothiolan-3-yl)ethyl]carbamate
PubChem CID110722962
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Namemethyl N-[2-(1,1-dioxothiolan-3-yl)ethyl]carbamate
SMILESCOC(=O)NCCC1CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO4S/c1-13-8(10)9-4-2-7-3-5-14(11,12)6-7/h7H,2-6H2,1H3,(H,9,10)
InChIKeyQGZSPWNRGAACFB-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

2-[(3R)-1,1-dioxothiolan-3-yl]-N-methylethanamine
CID 94460979
2-[(3S)-1,1-dioxothiolan-3-yl]-N-methylethanamine
CID 94460980
3-(1,1-dioxothiolan-3-yl)-N-methoxypropanamide
CID 110421169
1-cyclohexyl-3-[2-(1,1-dioxothiolan-3-yl)ethyl]urea
CID 110748171
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624
2-[(3S)-1,1-dioxothiolan-3-yl]ethanol
CID 39871724
N-[3-(1,1-dioxothiolan-3-yl)propyl]-3,3-dimethylbutanamide
CID 110602993
2-cyclopentyl-N-[3-(1,1-dioxothiolan-3-yl)propyl]propanamide
CID 110419542
N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2-(2-fluorophenyl)acetamide
CID 110722984
N-[3-(dimethylamino)propyl]-3-(1,1-dioxothiolan-3-yl)propanamide
CID 110300491
methyl N-(1,1-dioxothiolan-3-yl)carbamate
CID 2999519
N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,2-trifluoroacetamide
CID 163828197

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(1,1-dioxothiolan-3-yl)ethyl]carbamate?
The IUPAC name of methyl N-[2-(1,1-dioxothiolan-3-yl)ethyl]carbamate (CID 110722962) is methyl N-[2-(1,1-dioxothiolan-3-yl)ethyl]carbamate.
What is the SMILES notation for methyl N-[2-(1,1-dioxothiolan-3-yl)ethyl]carbamate?
The canonical SMILES for methyl N-[2-(1,1-dioxothiolan-3-yl)ethyl]carbamate is COC(=O)NCCC1CCS(=O)(=O)C1.
What is the InChIKey of methyl N-[2-(1,1-dioxothiolan-3-yl)ethyl]carbamate?
The InChIKey is QGZSPWNRGAACFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-13-8(10)9-4-2-7-3-5-14(11,12)6-7/h7H,2-6H2,1H3,(H,9,10).
What are the key properties of methyl N-[2-(1,1-dioxothiolan-3-yl)ethyl]carbamate?
methyl N-[2-(1,1-dioxothiolan-3-yl)ethyl]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 methyl N-[2-(1,1-dioxothiolan-3-yl)ethyl]carbamate is sourced from PubChem (CID 110722962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).