S-(10-cyanodecyl) ethanethioate

C13H23NOS — CID 538176

IUPACS-(10-cyanodecyl) ethanethioate
SMILESCC(=O)SCCCCCCCCCCC#N
InChIInChI=1S/C13H23NOS/c1-13(15)16-12-10-8-6-4-2-3-5-7-9-11-14/h2-10,12H2,1H3
InChIKeyLPHMFGDHCJLUIR-UHFFFAOYSA-N
MW241.40 g/mol
LogP4.30
Rot. Bonds10

About S-(10-cyanodecyl) ethanethioate

S-(10-cyanodecyl) ethanethioate (PubChem CID 538176) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is S-(10-cyanodecyl) ethanethioate.

Molecular Properties

Compound NameS-(10-cyanodecyl) ethanethioate
PubChem CID538176
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC NameS-(10-cyanodecyl) ethanethioate
SMILESCC(=O)SCCCCCCCCCCC#N
InChIInChI=1S/C13H23NOS/c1-13(15)16-12-10-8-6-4-2-3-5-7-9-11-14/h2-10,12H2,1H3
InChIKeyLPHMFGDHCJLUIR-UHFFFAOYSA-N
XLogP4.30
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-non-5-ynyl ethanethioate
CID 10375487
S-heptadecyl ethanethioate
CID 540884
S-(3-cyanopropyl) carbamothioate
CID 18628704
N,N-dimethylacetamide;hexanedinitrile
CID 163600575
S-(12-chloro-12-oxododecyl) ethanethioate
CID 71416924
S-(7-oxoheptyl) ethanethioate
CID 10631482
henicosanedinitrile
CID 87345062
S-(4-methylpentyl) ethanethioate
CID 58676407
3-(4-cyanobutylsulfanyl)-2-methylpropanoic acid
CID 64916087
S-[13-acetylsulfanyl-4,4,10,10-tetrakis(3-acetylsulfanylpropyl)tridecyl] ethanethioate
CID 167600522
10-cyanodecanamide
CID 87916786
ethyl 11-acetylsulfanylundecanoate
CID 122387380

Frequently Asked Questions

What is the IUPAC name of S-(10-cyanodecyl) ethanethioate?
The IUPAC name of S-(10-cyanodecyl) ethanethioate (CID 538176) is S-(10-cyanodecyl) ethanethioate.
What is the SMILES notation for S-(10-cyanodecyl) ethanethioate?
The canonical SMILES for S-(10-cyanodecyl) ethanethioate is CC(=O)SCCCCCCCCCCC#N.
What is the InChIKey of S-(10-cyanodecyl) ethanethioate?
The InChIKey is LPHMFGDHCJLUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NOS/c1-13(15)16-12-10-8-6-4-2-3-5-7-9-11-14/h2-10,12H2,1H3.
What are the key properties of S-(10-cyanodecyl) ethanethioate?
S-(10-cyanodecyl) ethanethioate has a molecular weight of 241.40 g/mol, XLogP of 4.30, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(10-cyanodecyl) ethanethioate is sourced from PubChem (CID 538176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).