tert-butyl N-[(E)-3-ethylsulfanyl-2-(methylamino)prop-1-enyl]-N-methylcarbamate

C12H24N2O2S — CID 156519965

IUPACtert-butyl N-[(E)-3-ethylsulfanyl-2-(methylamino)prop-1-enyl]-N-methylcarbamate
SMILESCCSC/C(=C\N(C)C(=O)OC(C)(C)C)NC
InChIInChI=1S/C12H24N2O2S/c1-7-17-9-10(13-5)8-14(6)11(15)16-12(2,3)4/h8,13H,7,9H2,1-6H3/b10-8+
InChIKeyHNYRVGGYHBDYTN-CSKARUKUSA-N
MW260.40 g/mol
LogP2.67
Rot. Bonds5

About tert-butyl N-[(E)-3-ethylsulfanyl-2-(methylamino)prop-1-enyl]-N-methylcarbamate

tert-butyl N-[(E)-3-ethylsulfanyl-2-(methylamino)prop-1-enyl]-N-methylcarbamate (PubChem CID 156519965) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-ethylsulfanyl-2-(methylamino)prop-1-enyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-ethylsulfanyl-2-(methylamino)prop-1-enyl]-N-methylcarbamate
PubChem CID156519965
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Nametert-butyl N-[(E)-3-ethylsulfanyl-2-(methylamino)prop-1-enyl]-N-methylcarbamate
SMILESCCSC/C(=C\N(C)C(=O)OC(C)(C)C)NC
InChIInChI=1S/C12H24N2O2S/c1-7-17-9-10(13-5)8-14(6)11(15)16-12(2,3)4/h8,13H,7,9H2,1-6H3/b10-8+
InChIKeyHNYRVGGYHBDYTN-CSKARUKUSA-N
XLogP2.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[4-(ethylsulfanylmethyl)phenyl]-N-(1-oxopropan-2-yl)carbamate
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tert-butyl N-methyl-N-[2-(propylamino)ethyl]carbamate
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tert-butyl N-ethyl-N-(2-methyl-1-oxopropan-2-yl)carbamate
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tert-butyl N-methyl-N-[(2R)-1-oxopentan-2-yl]carbamate
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CID 63787817

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-ethylsulfanyl-2-(methylamino)prop-1-enyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(E)-3-ethylsulfanyl-2-(methylamino)prop-1-enyl]-N-methylcarbamate (CID 156519965) is tert-butyl N-[(E)-3-ethylsulfanyl-2-(methylamino)prop-1-enyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-ethylsulfanyl-2-(methylamino)prop-1-enyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(E)-3-ethylsulfanyl-2-(methylamino)prop-1-enyl]-N-methylcarbamate is CCSC/C(=C\N(C)C(=O)OC(C)(C)C)NC.
What is the InChIKey of tert-butyl N-[(E)-3-ethylsulfanyl-2-(methylamino)prop-1-enyl]-N-methylcarbamate?
The InChIKey is HNYRVGGYHBDYTN-CSKARUKUSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-7-17-9-10(13-5)8-14(6)11(15)16-12(2,3)4/h8,13H,7,9H2,1-6H3/b10-8+.
What are the key properties of tert-butyl N-[(E)-3-ethylsulfanyl-2-(methylamino)prop-1-enyl]-N-methylcarbamate?
tert-butyl N-[(E)-3-ethylsulfanyl-2-(methylamino)prop-1-enyl]-N-methylcarbamate has a molecular weight of 260.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-3-ethylsulfanyl-2-(methylamino)prop-1-enyl]-N-methylcarbamate is sourced from PubChem (CID 156519965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).