S-non-5-ynyl ethanethioate

C11H18OS — CID 10375487

IUPACS-non-5-ynyl ethanethioate
SMILESCCCC#CCCCCSC(C)=O
InChIInChI=1S/C11H18OS/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-4,7-10H2,1-2H3
InChIKeyORNPSXYURJGQDP-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.24
Rot. Bonds5

About S-non-5-ynyl ethanethioate

S-non-5-ynyl ethanethioate (PubChem CID 10375487) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is S-non-5-ynyl ethanethioate.

Molecular Properties

Compound NameS-non-5-ynyl ethanethioate
PubChem CID10375487
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC NameS-non-5-ynyl ethanethioate
SMILESCCCC#CCCCCSC(C)=O
InChIInChI=1S/C11H18OS/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-4,7-10H2,1-2H3
InChIKeyORNPSXYURJGQDP-UHFFFAOYSA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

S-heptadecyl ethanethioate
CID 540884
S-(10-cyanodecyl) ethanethioate
CID 538176
tridec-9-ynoic acid
CID 5312723
undec-7-yn-1-ol
CID 10909966
S-(4-methylpentyl) ethanethioate
CID 58676407
pentacos-4-yne
CID 22223888
nonacos-4-yne
CID 22223961
carbonic acid;tetradec-7-yne
CID 90353944
non-5-yn-2-one
CID 14901661
S-[10,10-bis(hydroxymethyl)-11-sulfanylundecyl] ethanethioate
CID 102034172
2-(4-octylsulfanylbut-2-ynylsulfanyl)-3-tridec-2-ynylsulfanylbutanedioic acid
CID 91502438
S-(12-chloro-12-oxododecyl) ethanethioate
CID 71416924

Frequently Asked Questions

What is the IUPAC name of S-non-5-ynyl ethanethioate?
The IUPAC name of S-non-5-ynyl ethanethioate (CID 10375487) is S-non-5-ynyl ethanethioate.
What is the SMILES notation for S-non-5-ynyl ethanethioate?
The canonical SMILES for S-non-5-ynyl ethanethioate is CCCC#CCCCCSC(C)=O.
What is the InChIKey of S-non-5-ynyl ethanethioate?
The InChIKey is ORNPSXYURJGQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-4,7-10H2,1-2H3.
What are the key properties of S-non-5-ynyl ethanethioate?
S-non-5-ynyl ethanethioate has a molecular weight of 198.33 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-non-5-ynyl ethanethioate is sourced from PubChem (CID 10375487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).