4-[(2S,3S,4R,5S)-3,4,5-trihydroxythian-2-yl]sulfanylbenzonitrile

C12H13NO3S2 — CID 57228358

IUPAC4-[(2S,3S,4R,5S)-3,4,5-trihydroxythian-2-yl]sulfanylbenzonitrile
SMILESN#Cc1ccc(S[C@@H]2SC[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C12H13NO3S2/c13-5-7-1-3-8(4-2-7)18-12-11(16)10(15)9(14)6-17-12/h1-4,9-12,14-16H,6H2/t9-,10-,11+,12+/m1/s1
InChIKeyLVFZTPIRDLQIGF-WYUUTHIRSA-N
MW283.37 g/mol
LogP0.81
Rot. Bonds2

About 4-[(2S,3S,4R,5S)-3,4,5-trihydroxythian-2-yl]sulfanylbenzonitrile

4-[(2S,3S,4R,5S)-3,4,5-trihydroxythian-2-yl]sulfanylbenzonitrile (PubChem CID 57228358) has the molecular formula C12H13NO3S2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 4-[(2S,3S,4R,5S)-3,4,5-trihydroxythian-2-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[(2S,3S,4R,5S)-3,4,5-trihydroxythian-2-yl]sulfanylbenzonitrile
PubChem CID57228358
Molecular FormulaC12H13NO3S2
Molecular Weight283.37 g/mol
Exact Mass283.03
IUPAC Name4-[(2S,3S,4R,5S)-3,4,5-trihydroxythian-2-yl]sulfanylbenzonitrile
SMILESN#Cc1ccc(S[C@@H]2SC[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C12H13NO3S2/c13-5-7-1-3-8(4-2-7)18-12-11(16)10(15)9(14)6-17-12/h1-4,9-12,14-16H,6H2/t9-,10-,11+,12+/m1/s1
InChIKeyLVFZTPIRDLQIGF-WYUUTHIRSA-N
XLogP0.81
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S,4R,5S)-3,4,5-trihydroxythian-2-yl]sulfanylbenzonitrile?
The IUPAC name of 4-[(2S,3S,4R,5S)-3,4,5-trihydroxythian-2-yl]sulfanylbenzonitrile (CID 57228358) is 4-[(2S,3S,4R,5S)-3,4,5-trihydroxythian-2-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[(2S,3S,4R,5S)-3,4,5-trihydroxythian-2-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[(2S,3S,4R,5S)-3,4,5-trihydroxythian-2-yl]sulfanylbenzonitrile is N#Cc1ccc(S[C@@H]2SC[C@@H](O)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of 4-[(2S,3S,4R,5S)-3,4,5-trihydroxythian-2-yl]sulfanylbenzonitrile?
The InChIKey is LVFZTPIRDLQIGF-WYUUTHIRSA-N. The full InChI is InChI=1S/C12H13NO3S2/c13-5-7-1-3-8(4-2-7)18-12-11(16)10(15)9(14)6-17-12/h1-4,9-12,14-16H,6H2/t9-,10-,11+,12+/m1/s1.
What are the key properties of 4-[(2S,3S,4R,5S)-3,4,5-trihydroxythian-2-yl]sulfanylbenzonitrile?
4-[(2S,3S,4R,5S)-3,4,5-trihydroxythian-2-yl]sulfanylbenzonitrile has a molecular weight of 283.37 g/mol, XLogP of 0.81, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S,4R,5S)-3,4,5-trihydroxythian-2-yl]sulfanylbenzonitrile is sourced from PubChem (CID 57228358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).