4-[(2S,5S)-3-azido-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile

C12H12N4O2S2 — CID 101019285

IUPAC4-[(2S,5S)-3-azido-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile
SMILESN#Cc1ccc(S[C@@H]2SC[C@@H](O)C(O)C2N=[N+]=[N-])cc1
InChIInChI=1S/C12H12N4O2S2/c13-5-7-1-3-8(4-2-7)20-12-10(15-16-14)11(18)9(17)6-19-12/h1-4,9-12,17-18H,6H2/t9-,10?,11?,12+/m1/s1
InChIKeyGBJRGQFWYWDHKU-YYJSSNLHSA-N
MW308.39 g/mol
LogP2.12
Rot. Bonds3

About 4-[(2S,5S)-3-azido-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile

4-[(2S,5S)-3-azido-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile (PubChem CID 101019285) has the molecular formula C12H12N4O2S2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 4-[(2S,5S)-3-azido-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[(2S,5S)-3-azido-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile
PubChem CID101019285
Molecular FormulaC12H12N4O2S2
Molecular Weight308.39 g/mol
Exact Mass308.04
IUPAC Name4-[(2S,5S)-3-azido-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile
SMILESN#Cc1ccc(S[C@@H]2SC[C@@H](O)C(O)C2N=[N+]=[N-])cc1
InChIInChI=1S/C12H12N4O2S2/c13-5-7-1-3-8(4-2-7)20-12-10(15-16-14)11(18)9(17)6-19-12/h1-4,9-12,17-18H,6H2/t9-,10?,11?,12+/m1/s1
InChIKeyGBJRGQFWYWDHKU-YYJSSNLHSA-N
XLogP2.12
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 4-[(2S,5S)-3-azido-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methoxythian-2-yl]sulfanylbenzonitrile
CID 100984325
4-[[(1R,2R,5S,7S)-7-hydroxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile
CID 10684089
4-[[(1S,2R,5S,6S,7S)-6,7-dimethoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile
CID 23228762
4-[[(1S,2R,5S,7S)-7-methoxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl]sulfanyl]benzonitrile
CID 23228439
4-hydroxysulfanylbenzonitrile
CID 67172799
(2S,3R,4S,5S)-4-azido-2-methoxythiane-3,5-diol
CID 131075351
N-(4-cyanophenyl)-2-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]acetamide
CID 10946763
N-(4-cyanophenyl)-2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]acetamide
CID 11077706
(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 10528627
(2R,4aR,6S,7R,8R,8aS)-8-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11567191
4-[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]benzonitrile
CID 67292252
azane;benzene-1,4-dicarbonitrile
CID 174336566

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5S)-3-azido-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile?
The IUPAC name of 4-[(2S,5S)-3-azido-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile (CID 101019285) is 4-[(2S,5S)-3-azido-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[(2S,5S)-3-azido-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[(2S,5S)-3-azido-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile is N#Cc1ccc(S[C@@H]2SC[C@@H](O)C(O)C2N=[N+]=[N-])cc1.
What is the InChIKey of 4-[(2S,5S)-3-azido-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile?
The InChIKey is GBJRGQFWYWDHKU-YYJSSNLHSA-N. The full InChI is InChI=1S/C12H12N4O2S2/c13-5-7-1-3-8(4-2-7)20-12-10(15-16-14)11(18)9(17)6-19-12/h1-4,9-12,17-18H,6H2/t9-,10?,11?,12+/m1/s1.
What are the key properties of 4-[(2S,5S)-3-azido-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile?
4-[(2S,5S)-3-azido-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile has a molecular weight of 308.39 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5S)-3-azido-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile is sourced from PubChem (CID 101019285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).