2-cyanohenicosanethioic S-acid

C22H41NOS — CID 123529420

IUPAC2-cyanohenicosanethioic S-acid
SMILESCCCCCCCCCCCCCCCCCCCC(C#N)C(=O)S
InChIInChI=1S/C22H41NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20-23)22(24)25/h21H,2-19H2,1H3,(H,24,25)
InChIKeyPQSVBSOKQNSIDJ-UHFFFAOYSA-N
MW367.64 g/mol
LogP7.62
Rot. Bonds19

About 2-cyanohenicosanethioic S-acid

2-cyanohenicosanethioic S-acid (PubChem CID 123529420) has the molecular formula C22H41NOS and a molecular weight of 367.64 g/mol. Its IUPAC name is 2-cyanohenicosanethioic S-acid.

Molecular Properties

Compound Name2-cyanohenicosanethioic S-acid
PubChem CID123529420
Molecular FormulaC22H41NOS
Molecular Weight367.64 g/mol
Exact Mass367.29
IUPAC Name2-cyanohenicosanethioic S-acid
SMILESCCCCCCCCCCCCCCCCCCCC(C#N)C(=O)S
InChIInChI=1S/C22H41NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20-23)22(24)25/h21H,2-19H2,1H3,(H,24,25)
InChIKeyPQSVBSOKQNSIDJ-UHFFFAOYSA-N
XLogP7.62
TPSA40.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.64
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyanononadecanoic acid
CID 87316687
2-cyanoheptadecanoic acid
CID 87316675
azane;2-cyanoundecanoic acid
CID 174447184
2-cyanononanamide
CID 91478546
prop-2-enyl 2-cyanodecanoate
CID 14468567
4-cyanoundecanamide
CID 71433018
2,9-dicyanodecanedioic acid
CID 88775041
2-ethyldecanethioic S-acid
CID 20634435
butyl 2-cyano-14-hydroxytetradecanoate
CID 45139506
2-octyldodecanenitrile
CID 87721815
2-octadecylicosanenitrile
CID 89491101
2-acetyloctanethioic S-acid
CID 141253674

Frequently Asked Questions

What is the IUPAC name of 2-cyanohenicosanethioic S-acid?
The IUPAC name of 2-cyanohenicosanethioic S-acid (CID 123529420) is 2-cyanohenicosanethioic S-acid.
What is the SMILES notation for 2-cyanohenicosanethioic S-acid?
The canonical SMILES for 2-cyanohenicosanethioic S-acid is CCCCCCCCCCCCCCCCCCCC(C#N)C(=O)S.
What is the InChIKey of 2-cyanohenicosanethioic S-acid?
The InChIKey is PQSVBSOKQNSIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20-23)22(24)25/h21H,2-19H2,1H3,(H,24,25).
What are the key properties of 2-cyanohenicosanethioic S-acid?
2-cyanohenicosanethioic S-acid has a molecular weight of 367.64 g/mol, XLogP of 7.62, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanohenicosanethioic S-acid is sourced from PubChem (CID 123529420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).