tert-butyl N-[(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl]carbamate

C12H19N3O3S2 — CID 154682525

IUPACtert-butyl N-[(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](c2n[nH]c(=S)s2)OC1
InChIInChI=1S/C12H19N3O3S2/c1-12(2,3)18-10(16)13-7-4-5-8(17-6-7)9-14-15-11(19)20-9/h7-8H,4-6H2,1-3H3,(H,13,16)(H,15,19)/t7-,8+/m1/s1
InChIKeyUWLCNHCMRJQXTE-SFYZADRCSA-N
MW317.44 g/mol
LogP2.95
Rot. Bonds2

About tert-butyl N-[(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl]carbamate

tert-butyl N-[(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl]carbamate (PubChem CID 154682525) has the molecular formula C12H19N3O3S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl]carbamate
PubChem CID154682525
Molecular FormulaC12H19N3O3S2
Molecular Weight317.44 g/mol
Exact Mass317.09
IUPAC Nametert-butyl N-[(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](c2n[nH]c(=S)s2)OC1
InChIInChI=1S/C12H19N3O3S2/c1-12(2,3)18-10(16)13-7-4-5-8(17-6-7)9-14-15-11(19)20-9/h7-8H,4-6H2,1-3H3,(H,13,16)(H,15,19)/t7-,8+/m1/s1
InChIKeyUWLCNHCMRJQXTE-SFYZADRCSA-N
XLogP2.95
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl] carbamate
CID 175164906
[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]azanium
CID 7021549
tert-butyl N-[(3R,6S)-6-[(cyanoamino)methyl]oxan-3-yl]carbamate
CID 164580553
tert-butyl N-[4-(oxiran-2-yl)cyclohexyl]carbamate
CID 87128955
tert-butyl N-[(3R,6S)-6-[2-[3-(trifluoromethoxy)cyclobutyl]triazol-4-yl]oxan-3-yl]carbamate
CID 155211523
tert-butyl N-[(3R,6S)-6-[1-[3-(trifluoromethoxy)cyclobutyl]triazol-4-yl]oxan-3-yl]carbamate
CID 155211537
tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
tert-butyl N-[(3R,6S)-6-(carbamoyloxymethyl)oxan-3-yl]carbamate
CID 164580567
tert-butyl N-(4-aminooxycyclohexyl)carbamate
CID 22408668
tert-butyl N-[4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]cyclohexyl]carbamate
CID 103741068
tert-butyl N-[4-(5-trimethylsilyl-1,2-oxazol-3-yl)cyclohexyl]carbamate
CID 140896602
tert-butyl N-[(3aR,6R,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]carbamate
CID 130303586

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl]carbamate (CID 154682525) is tert-butyl N-[(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](c2n[nH]c(=S)s2)OC1.
What is the InChIKey of tert-butyl N-[(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl]carbamate?
The InChIKey is UWLCNHCMRJQXTE-SFYZADRCSA-N. The full InChI is InChI=1S/C12H19N3O3S2/c1-12(2,3)18-10(16)13-7-4-5-8(17-6-7)9-14-15-11(19)20-9/h7-8H,4-6H2,1-3H3,(H,13,16)(H,15,19)/t7-,8+/m1/s1.
What are the key properties of tert-butyl N-[(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl]carbamate?
tert-butyl N-[(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl]carbamate has a molecular weight of 317.44 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl]carbamate is sourced from PubChem (CID 154682525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).