4-[[(3S,4S)-4-sulfanyloxan-3-yl]methyl]benzonitrile

C13H15NOS — CID 97169893

IUPAC4-[[(3S,4S)-4-sulfanyloxan-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(C[C@H]2COCC[C@@H]2S)cc1
InChIInChI=1S/C13H15NOS/c14-8-11-3-1-10(2-4-11)7-12-9-15-6-5-13(12)16/h1-4,12-13,16H,5-7,9H2/t12-,13-/m0/s1
InChIKeyNLJZLAJWCNBYTB-STQMWFEESA-N
MW233.34 g/mol
LogP2.44
Rot. Bonds2

About 4-[[(3S,4S)-4-sulfanyloxan-3-yl]methyl]benzonitrile

4-[[(3S,4S)-4-sulfanyloxan-3-yl]methyl]benzonitrile (PubChem CID 97169893) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 4-[[(3S,4S)-4-sulfanyloxan-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3S,4S)-4-sulfanyloxan-3-yl]methyl]benzonitrile
PubChem CID97169893
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name4-[[(3S,4S)-4-sulfanyloxan-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(C[C@H]2COCC[C@@H]2S)cc1
InChIInChI=1S/C13H15NOS/c14-8-11-3-1-10(2-4-11)7-12-9-15-6-5-13(12)16/h1-4,12-13,16H,5-7,9H2/t12-,13-/m0/s1
InChIKeyNLJZLAJWCNBYTB-STQMWFEESA-N
XLogP2.44
TPSA33.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4S)-4-sulfanyloxan-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(3S,4S)-4-sulfanyloxan-3-yl]methyl]benzonitrile (CID 97169893) is 4-[[(3S,4S)-4-sulfanyloxan-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3S,4S)-4-sulfanyloxan-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(3S,4S)-4-sulfanyloxan-3-yl]methyl]benzonitrile is N#Cc1ccc(C[C@H]2COCC[C@@H]2S)cc1.
What is the InChIKey of 4-[[(3S,4S)-4-sulfanyloxan-3-yl]methyl]benzonitrile?
The InChIKey is NLJZLAJWCNBYTB-STQMWFEESA-N. The full InChI is InChI=1S/C13H15NOS/c14-8-11-3-1-10(2-4-11)7-12-9-15-6-5-13(12)16/h1-4,12-13,16H,5-7,9H2/t12-,13-/m0/s1.
What are the key properties of 4-[[(3S,4S)-4-sulfanyloxan-3-yl]methyl]benzonitrile?
4-[[(3S,4S)-4-sulfanyloxan-3-yl]methyl]benzonitrile has a molecular weight of 233.34 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4S)-4-sulfanyloxan-3-yl]methyl]benzonitrile is sourced from PubChem (CID 97169893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).