tert-butyl N-[2-(2-oxopropylsulfanyl)ethyl]carbamate

C10H19NO3S — CID 21348894

IUPACtert-butyl N-[2-(2-oxopropylsulfanyl)ethyl]carbamate
SMILESCC(=O)CSCCNC(=O)OC(C)(C)C
InChIInChI=1S/C10H19NO3S/c1-8(12)7-15-6-5-11-9(13)14-10(2,3)4/h5-7H2,1-4H3,(H,11,13)
InChIKeyQJPUJPWSZWJGIP-UHFFFAOYSA-N
MW233.33 g/mol
LogP1.83
Rot. Bonds5

About tert-butyl N-[2-(2-oxopropylsulfanyl)ethyl]carbamate

tert-butyl N-[2-(2-oxopropylsulfanyl)ethyl]carbamate (PubChem CID 21348894) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is tert-butyl N-[2-(2-oxopropylsulfanyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-oxopropylsulfanyl)ethyl]carbamate
PubChem CID21348894
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Nametert-butyl N-[2-(2-oxopropylsulfanyl)ethyl]carbamate
SMILESCC(=O)CSCCNC(=O)OC(C)(C)C
InChIInChI=1S/C10H19NO3S/c1-8(12)7-15-6-5-11-9(13)14-10(2,3)4/h5-7H2,1-4H3,(H,11,13)
InChIKeyQJPUJPWSZWJGIP-UHFFFAOYSA-N
XLogP1.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-oxopropylsulfanyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-oxopropylsulfanyl)ethyl]carbamate (CID 21348894) is tert-butyl N-[2-(2-oxopropylsulfanyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-oxopropylsulfanyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-oxopropylsulfanyl)ethyl]carbamate is CC(=O)CSCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(2-oxopropylsulfanyl)ethyl]carbamate?
The InChIKey is QJPUJPWSZWJGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-8(12)7-15-6-5-11-9(13)14-10(2,3)4/h5-7H2,1-4H3,(H,11,13).
What are the key properties of tert-butyl N-[2-(2-oxopropylsulfanyl)ethyl]carbamate?
tert-butyl N-[2-(2-oxopropylsulfanyl)ethyl]carbamate has a molecular weight of 233.33 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-oxopropylsulfanyl)ethyl]carbamate is sourced from PubChem (CID 21348894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).