7-[(2R,3S,4S)-4-hydroxy-3-(10-hydroxydec-1-enyl)thiolan-2-yl]heptanenitrile

C21H37NO2S — CID 70624366

IUPAC7-[(2R,3S,4S)-4-hydroxy-3-(10-hydroxydec-1-enyl)thiolan-2-yl]heptanenitrile
SMILESN#CCCCCCC[C@H]1SC[C@@H](O)[C@@H]1C=CCCCCCCCCO
InChIInChI=1S/C21H37NO2S/c22-16-12-8-5-7-11-15-21-19(20(24)18-25-21)14-10-6-3-1-2-4-9-13-17-23/h10,14,19-21,23-24H,1-9,11-13,15,17-18H2/t19-,20+,21+/m0/s1
InChIKeyCMBUMRWDOHISPK-PWRODBHTSA-N
MW367.60 g/mol
LogP5.22
Rot. Bonds15

About 7-[(2R,3S,4S)-4-hydroxy-3-(10-hydroxydec-1-enyl)thiolan-2-yl]heptanenitrile

7-[(2R,3S,4S)-4-hydroxy-3-(10-hydroxydec-1-enyl)thiolan-2-yl]heptanenitrile (PubChem CID 70624366) has the molecular formula C21H37NO2S and a molecular weight of 367.60 g/mol. Its IUPAC name is 7-[(2R,3S,4S)-4-hydroxy-3-(10-hydroxydec-1-enyl)thiolan-2-yl]heptanenitrile.

Molecular Properties

Compound Name7-[(2R,3S,4S)-4-hydroxy-3-(10-hydroxydec-1-enyl)thiolan-2-yl]heptanenitrile
PubChem CID70624366
Molecular FormulaC21H37NO2S
Molecular Weight367.60 g/mol
Exact Mass367.25
IUPAC Name7-[(2R,3S,4S)-4-hydroxy-3-(10-hydroxydec-1-enyl)thiolan-2-yl]heptanenitrile
SMILESN#CCCCCCC[C@H]1SC[C@@H](O)[C@@H]1C=CCCCCCCCCO
InChIInChI=1S/C21H37NO2S/c22-16-12-8-5-7-11-15-21-19(20(24)18-25-21)14-10-6-3-1-2-4-9-13-17-23/h10,14,19-21,23-24H,1-9,11-13,15,17-18H2/t19-,20+,21+/m0/s1
InChIKeyCMBUMRWDOHISPK-PWRODBHTSA-N
XLogP5.22
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.60
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3S,4S)-4-hydroxy-3-(10-hydroxydec-1-enyl)thiolan-2-yl]heptanenitrile?
The IUPAC name of 7-[(2R,3S,4S)-4-hydroxy-3-(10-hydroxydec-1-enyl)thiolan-2-yl]heptanenitrile (CID 70624366) is 7-[(2R,3S,4S)-4-hydroxy-3-(10-hydroxydec-1-enyl)thiolan-2-yl]heptanenitrile.
What is the SMILES notation for 7-[(2R,3S,4S)-4-hydroxy-3-(10-hydroxydec-1-enyl)thiolan-2-yl]heptanenitrile?
The canonical SMILES for 7-[(2R,3S,4S)-4-hydroxy-3-(10-hydroxydec-1-enyl)thiolan-2-yl]heptanenitrile is N#CCCCCCC[C@H]1SC[C@@H](O)[C@@H]1C=CCCCCCCCCO.
What is the InChIKey of 7-[(2R,3S,4S)-4-hydroxy-3-(10-hydroxydec-1-enyl)thiolan-2-yl]heptanenitrile?
The InChIKey is CMBUMRWDOHISPK-PWRODBHTSA-N. The full InChI is InChI=1S/C21H37NO2S/c22-16-12-8-5-7-11-15-21-19(20(24)18-25-21)14-10-6-3-1-2-4-9-13-17-23/h10,14,19-21,23-24H,1-9,11-13,15,17-18H2/t19-,20+,21+/m0/s1.
What are the key properties of 7-[(2R,3S,4S)-4-hydroxy-3-(10-hydroxydec-1-enyl)thiolan-2-yl]heptanenitrile?
7-[(2R,3S,4S)-4-hydroxy-3-(10-hydroxydec-1-enyl)thiolan-2-yl]heptanenitrile has a molecular weight of 367.60 g/mol, XLogP of 5.22, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3S,4S)-4-hydroxy-3-(10-hydroxydec-1-enyl)thiolan-2-yl]heptanenitrile is sourced from PubChem (CID 70624366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).