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

C12H13NO2S2 — CID 10515994

IUPAC4-[(2S,4R,5S)-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile
SMILESN#Cc1ccc(S[C@H]2C[C@@H](O)[C@H](O)CS2)cc1
InChIInChI=1S/C12H13NO2S2/c13-6-8-1-3-9(4-2-8)17-12-5-10(14)11(15)7-16-12/h1-4,10-12,14-15H,5,7H2/t10-,11-,12+/m1/s1
InChIKeyJTKPXHLNMTUEAM-UTUOFQBUSA-N
MW267.38 g/mol
LogP1.84
Rot. Bonds2

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

4-[(2S,4R,5S)-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile (PubChem CID 10515994) has the molecular formula C12H13NO2S2 and a molecular weight of 267.38 g/mol. Its IUPAC name is 4-[(2S,4R,5S)-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[(2S,4R,5S)-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile
PubChem CID10515994
Molecular FormulaC12H13NO2S2
Molecular Weight267.38 g/mol
Exact Mass267.04
IUPAC Name4-[(2S,4R,5S)-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile
SMILESN#Cc1ccc(S[C@H]2C[C@@H](O)[C@H](O)CS2)cc1
InChIInChI=1S/C12H13NO2S2/c13-6-8-1-3-9(4-2-8)17-12-5-10(14)11(15)7-16-12/h1-4,10-12,14-15H,5,7H2/t10-,11-,12+/m1/s1
InChIKeyJTKPXHLNMTUEAM-UTUOFQBUSA-N
XLogP1.84
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R,5S)-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile?
The IUPAC name of 4-[(2S,4R,5S)-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile (CID 10515994) is 4-[(2S,4R,5S)-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[(2S,4R,5S)-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[(2S,4R,5S)-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile is N#Cc1ccc(S[C@H]2C[C@@H](O)[C@H](O)CS2)cc1.
What is the InChIKey of 4-[(2S,4R,5S)-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile?
The InChIKey is JTKPXHLNMTUEAM-UTUOFQBUSA-N. The full InChI is InChI=1S/C12H13NO2S2/c13-6-8-1-3-9(4-2-8)17-12-5-10(14)11(15)7-16-12/h1-4,10-12,14-15H,5,7H2/t10-,11-,12+/m1/s1.
What are the key properties of 4-[(2S,4R,5S)-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile?
4-[(2S,4R,5S)-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile has a molecular weight of 267.38 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R,5S)-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile is sourced from PubChem (CID 10515994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).