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

C8H11N3O3S2 — CID 175164906

IUPAC[(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl] carbamate
SMILESNC(=O)O[C@@H]1CC[C@@H](c2n[nH]c(=S)s2)OC1
InChIInChI=1S/C8H11N3O3S2/c9-7(12)14-4-1-2-5(13-3-4)6-10-11-8(15)16-6/h4-5H,1-3H2,(H2,9,12)(H,11,15)/t4-,5+/m1/s1
InChIKeyZCPIWGSCCYHBHP-UHNVWZDZSA-N
MW261.33 g/mol
LogP1.52
Rot. Bonds2

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

[(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl] carbamate (PubChem CID 175164906) has the molecular formula C8H11N3O3S2 and a molecular weight of 261.33 g/mol. Its IUPAC name is [(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl] carbamate.

Molecular Properties

Compound Name[(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl] carbamate
PubChem CID175164906
Molecular FormulaC8H11N3O3S2
Molecular Weight261.33 g/mol
Exact Mass261.02
IUPAC Name[(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl] carbamate
SMILESNC(=O)O[C@@H]1CC[C@@H](c2n[nH]c(=S)s2)OC1
InChIInChI=1S/C8H11N3O3S2/c9-7(12)14-4-1-2-5(13-3-4)6-10-11-8(15)16-6/h4-5H,1-3H2,(H2,9,12)(H,11,15)/t4-,5+/m1/s1
InChIKeyZCPIWGSCCYHBHP-UHNVWZDZSA-N
XLogP1.52
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl] carbamate?
The IUPAC name of [(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl] carbamate (CID 175164906) is [(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl] carbamate.
What is the SMILES notation for [(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl] carbamate?
The canonical SMILES for [(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl] carbamate is NC(=O)O[C@@H]1CC[C@@H](c2n[nH]c(=S)s2)OC1.
What is the InChIKey of [(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl] carbamate?
The InChIKey is ZCPIWGSCCYHBHP-UHNVWZDZSA-N. The full InChI is InChI=1S/C8H11N3O3S2/c9-7(12)14-4-1-2-5(13-3-4)6-10-11-8(15)16-6/h4-5H,1-3H2,(H2,9,12)(H,11,15)/t4-,5+/m1/s1.
What are the key properties of [(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl] carbamate?
[(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl] carbamate has a molecular weight of 261.33 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl] carbamate is sourced from PubChem (CID 175164906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).