methylsulfanyl N-propylcarbamate

C5H11NO2S — CID 154454730

IUPACmethylsulfanyl N-propylcarbamate
SMILESCCCNC(=O)OSC
InChIInChI=1S/C5H11NO2S/c1-3-4-6-5(7)8-9-2/h3-4H2,1-2H3,(H,6,7)
InChIKeySEUZVFHFAOCJOO-UHFFFAOYSA-N
MW149.22 g/mol
LogP1.40
Rot. Bonds3

About methylsulfanyl N-propylcarbamate

methylsulfanyl N-propylcarbamate (PubChem CID 154454730) has the molecular formula C5H11NO2S and a molecular weight of 149.22 g/mol. Its IUPAC name is methylsulfanyl N-propylcarbamate.

Molecular Properties

Compound Namemethylsulfanyl N-propylcarbamate
PubChem CID154454730
Molecular FormulaC5H11NO2S
Molecular Weight149.22 g/mol
Exact Mass149.05
IUPAC Namemethylsulfanyl N-propylcarbamate
SMILESCCCNC(=O)OSC
InChIInChI=1S/C5H11NO2S/c1-3-4-6-5(7)8-9-2/h3-4H2,1-2H3,(H,6,7)
InChIKeySEUZVFHFAOCJOO-UHFFFAOYSA-N
XLogP1.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylsulfanyl N-propylcarbamate?
The IUPAC name of methylsulfanyl N-propylcarbamate (CID 154454730) is methylsulfanyl N-propylcarbamate.
What is the SMILES notation for methylsulfanyl N-propylcarbamate?
The canonical SMILES for methylsulfanyl N-propylcarbamate is CCCNC(=O)OSC.
What is the InChIKey of methylsulfanyl N-propylcarbamate?
The InChIKey is SEUZVFHFAOCJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S/c1-3-4-6-5(7)8-9-2/h3-4H2,1-2H3,(H,6,7).
What are the key properties of methylsulfanyl N-propylcarbamate?
methylsulfanyl N-propylcarbamate has a molecular weight of 149.22 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanyl N-propylcarbamate is sourced from PubChem (CID 154454730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).