tert-butyl N-[1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate

C9H15N3O3S — CID 4906017

IUPACtert-butyl N-[1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1n[nH]c(=S)o1
InChIInChI=1S/C9H15N3O3S/c1-5(6-11-12-8(16)14-6)10-7(13)15-9(2,3)4/h5H,1-4H3,(H,10,13)(H,12,16)
InChIKeyYXKPNCFZPSYTBZ-UHFFFAOYSA-N
MW245.30 g/mol
LogP2.32
Rot. Bonds2

About tert-butyl N-[1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate

tert-butyl N-[1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate (PubChem CID 4906017) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is tert-butyl N-[1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate
PubChem CID4906017
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Nametert-butyl N-[1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1n[nH]c(=S)o1
InChIInChI=1S/C9H15N3O3S/c1-5(6-11-12-8(16)14-6)10-7(13)15-9(2,3)4/h5H,1-4H3,(H,10,13)(H,12,16)
InChIKeyYXKPNCFZPSYTBZ-UHFFFAOYSA-N
XLogP2.32
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-2-methyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butyl]carbamate
CID 2771978
tert-butyl N-[(1R)-2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate
CID 947210
tert-butyl N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]carbamate
CID 9079211
tert-butyl N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamate
CID 103947091
tert-butyl N-[(1R)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]carbamate
CID 134470223
tert-butyl N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamate
CID 56770615
tert-butyl N-[1-[4-(hydroxymethyl)-1,3-oxazol-2-yl]ethyl]carbamate
CID 68670260
tert-butyl N-[(1R)-1-(4,5-dihydro-1,3-oxazol-2-yl)ethyl]carbamate
CID 150711020
tert-butyl N-[(1R)-1-[5-(hydroxymethyl)-1,2-oxazol-3-yl]ethyl]carbamate
CID 130748149
tert-butyl N-[1-(4,5-dimethylfuran-2-yl)ethyl]carbamate
CID 130495163
tert-butyl N-[(1S)-1-(5-fluoro-4-oxo-3,1-benzoxazin-2-yl)ethyl]carbamate
CID 90063515
tert-butyl N-[(1R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]carbamate
CID 134338437

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate (CID 4906017) is tert-butyl N-[1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1n[nH]c(=S)o1.
What is the InChIKey of tert-butyl N-[1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate?
The InChIKey is YXKPNCFZPSYTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-5(6-11-12-8(16)14-6)10-7(13)15-9(2,3)4/h5H,1-4H3,(H,10,13)(H,12,16).
What are the key properties of tert-butyl N-[1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate?
tert-butyl N-[1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate has a molecular weight of 245.30 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate is sourced from PubChem (CID 4906017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).