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

C13H15NO3S2 — CID 100984325

IUPAC4-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methoxythian-2-yl]sulfanylbenzonitrile
SMILESCO[C@@H]1[C@@H](O)[C@H](Sc2ccc(C#N)cc2)SC[C@H]1O
InChIInChI=1S/C13H15NO3S2/c1-17-12-10(15)7-18-13(11(12)16)19-9-4-2-8(6-14)3-5-9/h2-5,10-13,15-16H,7H2,1H3/t10-,11-,12+,13+/m1/s1
InChIKeyULAOZMDUVZUWLP-NDBYEHHHSA-N
MW297.40 g/mol
LogP1.46
Rot. Bonds3

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

4-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methoxythian-2-yl]sulfanylbenzonitrile (PubChem CID 100984325) has the molecular formula C13H15NO3S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methoxythian-2-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methoxythian-2-yl]sulfanylbenzonitrile
PubChem CID100984325
Molecular FormulaC13H15NO3S2
Molecular Weight297.40 g/mol
Exact Mass297.05
IUPAC Name4-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methoxythian-2-yl]sulfanylbenzonitrile
SMILESCO[C@@H]1[C@@H](O)[C@H](Sc2ccc(C#N)cc2)SC[C@H]1O
InChIInChI=1S/C13H15NO3S2/c1-17-12-10(15)7-18-13(11(12)16)19-9-4-2-8(6-14)3-5-9/h2-5,10-13,15-16H,7H2,1H3/t10-,11-,12+,13+/m1/s1
InChIKeyULAOZMDUVZUWLP-NDBYEHHHSA-N
XLogP1.46
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methoxythian-2-yl]sulfanylbenzonitrile?
The IUPAC name of 4-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methoxythian-2-yl]sulfanylbenzonitrile (CID 100984325) is 4-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methoxythian-2-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methoxythian-2-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methoxythian-2-yl]sulfanylbenzonitrile is CO[C@@H]1[C@@H](O)[C@H](Sc2ccc(C#N)cc2)SC[C@H]1O.
What is the InChIKey of 4-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methoxythian-2-yl]sulfanylbenzonitrile?
The InChIKey is ULAOZMDUVZUWLP-NDBYEHHHSA-N. The full InChI is InChI=1S/C13H15NO3S2/c1-17-12-10(15)7-18-13(11(12)16)19-9-4-2-8(6-14)3-5-9/h2-5,10-13,15-16H,7H2,1H3/t10-,11-,12+,13+/m1/s1.
What are the key properties of 4-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methoxythian-2-yl]sulfanylbenzonitrile?
4-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methoxythian-2-yl]sulfanylbenzonitrile has a molecular weight of 297.40 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methoxythian-2-yl]sulfanylbenzonitrile is sourced from PubChem (CID 100984325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).