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

C12H21N3O3S — CID 2771978

IUPACtert-butyl N-[(1S)-2-methyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butyl]carbamate
SMILESCCC(C)[C@H](NC(=O)OC(C)(C)C)c1n[nH]c(=S)o1
InChIInChI=1S/C12H21N3O3S/c1-6-7(2)8(9-14-15-11(19)17-9)13-10(16)18-12(3,4)5/h7-8H,6H2,1-5H3,(H,13,16)(H,15,19)/t7?,8-/m0/s1
InChIKeyVFNSGEYIBUASLR-MQWKRIRWSA-N
MW287.39 g/mol
LogP3.34
Rot. Bonds4

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

tert-butyl N-[(1S)-2-methyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butyl]carbamate (PubChem CID 2771978) has the molecular formula C12H21N3O3S and a molecular weight of 287.39 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-methyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-methyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butyl]carbamate
PubChem CID2771978
Molecular FormulaC12H21N3O3S
Molecular Weight287.39 g/mol
Exact Mass287.13
IUPAC Nametert-butyl N-[(1S)-2-methyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butyl]carbamate
SMILESCCC(C)[C@H](NC(=O)OC(C)(C)C)c1n[nH]c(=S)o1
InChIInChI=1S/C12H21N3O3S/c1-6-7(2)8(9-14-15-11(19)17-9)13-10(16)18-12(3,4)5/h7-8H,6H2,1-5H3,(H,13,16)(H,15,19)/t7?,8-/m0/s1
InChIKeyVFNSGEYIBUASLR-MQWKRIRWSA-N
XLogP3.34
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-methyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-methyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butyl]carbamate (CID 2771978) is tert-butyl N-[(1S)-2-methyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-methyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-methyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butyl]carbamate is CCC(C)[C@H](NC(=O)OC(C)(C)C)c1n[nH]c(=S)o1.
What is the InChIKey of tert-butyl N-[(1S)-2-methyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butyl]carbamate?
The InChIKey is VFNSGEYIBUASLR-MQWKRIRWSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-6-7(2)8(9-14-15-11(19)17-9)13-10(16)18-12(3,4)5/h7-8H,6H2,1-5H3,(H,13,16)(H,15,19)/t7?,8-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-methyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butyl]carbamate?
tert-butyl N-[(1S)-2-methyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butyl]carbamate has a molecular weight of 287.39 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-methyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butyl]carbamate is sourced from PubChem (CID 2771978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).