methyl N-[1-(1H-azirin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C9H14N2O3S — CID 163665638

IUPACmethyl N-[1-(1H-azirin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(CCSC)C(=O)C1=CN1
InChIInChI=1S/C9H14N2O3S/c1-14-9(13)11-6(3-4-15-2)8(12)7-5-10-7/h5-6,10H,3-4H2,1-2H3,(H,11,13)
InChIKeyIYEWCARXQARBET-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.48
Rot. Bonds6

About methyl N-[1-(1H-azirin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

methyl N-[1-(1H-azirin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 163665638) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is methyl N-[1-(1H-azirin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(1H-azirin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID163665638
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Namemethyl N-[1-(1H-azirin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(CCSC)C(=O)C1=CN1
InChIInChI=1S/C9H14N2O3S/c1-14-9(13)11-6(3-4-15-2)8(12)7-5-10-7/h5-6,10H,3-4H2,1-2H3,(H,11,13)
InChIKeyIYEWCARXQARBET-UHFFFAOYSA-N
XLogP0.48
TPSA77.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[1-(1H-azirin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

propyl (2R)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379384
butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379373
methyl N-[(3R,10S)-10-(methoxycarbonylamino)-5,8-dimethyl-1-methylsulfanyl-4,9-dioxo-10-phenyldecan-3-yl]carbamate
CID 126658240
tert-butyl N-[(2S)-1-(3-bromophenyl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 139886096
tert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 131217550
2-[(2,6-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108867844
(4-acetamidophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 66916750
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 24688995
methyl 2-(methylamino)-4-methylsulfanylbutanoate
CID 23436119
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 36708294
methyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate
CID 86308295

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(1H-azirin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-(1H-azirin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 163665638) is methyl N-[1-(1H-azirin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-(1H-azirin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-(1H-azirin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(CCSC)C(=O)C1=CN1.
What is the InChIKey of methyl N-[1-(1H-azirin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is IYEWCARXQARBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-14-9(13)11-6(3-4-15-2)8(12)7-5-10-7/h5-6,10H,3-4H2,1-2H3,(H,11,13).
What are the key properties of methyl N-[1-(1H-azirin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-(1H-azirin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 230.29 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(1H-azirin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163665638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).