ethyl N-methyl-N-(sulfanylmethyl)carbamate

C5H11NO2S — CID 145333635

IUPACethyl N-methyl-N-(sulfanylmethyl)carbamate
SMILESCCOC(=O)N(C)CS
InChIInChI=1S/C5H11NO2S/c1-3-8-5(7)6(2)4-9/h9H,3-4H2,1-2H3
InChIKeyRTJOPIFULHVXMA-UHFFFAOYSA-N
MW149.22 g/mol
LogP0.96
Rot. Bonds2

About ethyl N-methyl-N-(sulfanylmethyl)carbamate

ethyl N-methyl-N-(sulfanylmethyl)carbamate (PubChem CID 145333635) has the molecular formula C5H11NO2S and a molecular weight of 149.22 g/mol. Its IUPAC name is ethyl N-methyl-N-(sulfanylmethyl)carbamate.

Molecular Properties

Compound Nameethyl N-methyl-N-(sulfanylmethyl)carbamate
PubChem CID145333635
Molecular FormulaC5H11NO2S
Molecular Weight149.22 g/mol
Exact Mass149.05
IUPAC Nameethyl N-methyl-N-(sulfanylmethyl)carbamate
SMILESCCOC(=O)N(C)CS
InChIInChI=1S/C5H11NO2S/c1-3-8-5(7)6(2)4-9/h9H,3-4H2,1-2H3
InChIKeyRTJOPIFULHVXMA-UHFFFAOYSA-N
XLogP0.96
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-methyl-N-(sulfanylmethyl)carbamate?
The IUPAC name of ethyl N-methyl-N-(sulfanylmethyl)carbamate (CID 145333635) is ethyl N-methyl-N-(sulfanylmethyl)carbamate.
What is the SMILES notation for ethyl N-methyl-N-(sulfanylmethyl)carbamate?
The canonical SMILES for ethyl N-methyl-N-(sulfanylmethyl)carbamate is CCOC(=O)N(C)CS.
What is the InChIKey of ethyl N-methyl-N-(sulfanylmethyl)carbamate?
The InChIKey is RTJOPIFULHVXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S/c1-3-8-5(7)6(2)4-9/h9H,3-4H2,1-2H3.
What are the key properties of ethyl N-methyl-N-(sulfanylmethyl)carbamate?
ethyl N-methyl-N-(sulfanylmethyl)carbamate has a molecular weight of 149.22 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-methyl-N-(sulfanylmethyl)carbamate is sourced from PubChem (CID 145333635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).