S-(1-ethylsulfanyl-5-hydroxypentyl) ethanethioate

C9H18O2S2 — CID 15557890

IUPACS-(1-ethylsulfanyl-5-hydroxypentyl) ethanethioate
SMILESCCSC(CCCCO)SC(C)=O
InChIInChI=1S/C9H18O2S2/c1-3-12-9(13-8(2)11)6-4-5-7-10/h9-10H,3-7H2,1-2H3
InChIKeyRDGIXWYPQILYKO-UHFFFAOYSA-N
MW222.37 g/mol
LogP2.51
Rot. Bonds7

About S-(1-ethylsulfanyl-5-hydroxypentyl) ethanethioate

S-(1-ethylsulfanyl-5-hydroxypentyl) ethanethioate (PubChem CID 15557890) has the molecular formula C9H18O2S2 and a molecular weight of 222.37 g/mol. Its IUPAC name is S-(1-ethylsulfanyl-5-hydroxypentyl) ethanethioate.

Molecular Properties

Compound NameS-(1-ethylsulfanyl-5-hydroxypentyl) ethanethioate
PubChem CID15557890
Molecular FormulaC9H18O2S2
Molecular Weight222.37 g/mol
Exact Mass222.07
IUPAC NameS-(1-ethylsulfanyl-5-hydroxypentyl) ethanethioate
SMILESCCSC(CCCCO)SC(C)=O
InChIInChI=1S/C9H18O2S2/c1-3-12-9(13-8(2)11)6-4-5-7-10/h9-10H,3-7H2,1-2H3
InChIKeyRDGIXWYPQILYKO-UHFFFAOYSA-N
XLogP2.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-acetyl-6-mercaptohexanol
CID 11805272
5,5-Bis(butylsulfanyl)pentan-1-ol
CID 14295908
S-(5-hydroxy-1-propylsulfanylpentyl) ethanethioate
CID 15557891
S-(5-hydroxy-1-propan-2-ylsulfanylpentyl) ethanethioate
CID 15557892
S-(1-butylsulfanyl-5-hydroxypentyl) ethanethioate
CID 15557893
S-(1-tert-butylsulfanyl-5-hydroxypentyl) ethanethioate
CID 15557894
Bis(2-hydroxyethylthio)pentane
CID 129821882
5,5-Bis(methylsulfanyl)pentan-1-ol
CID 130124794
5,5-Bis(propylsulfanyl)pentan-1-ol
CID 134929674
5,5-Bis(ethylsulfanyl)pentan-1-ol
CID 134986258
1-(6-Hydroxyhexylsulfanyl)propan-2-one
CID 162414386
4,4-Bis(ethylsulfanyl)butan-1-ol
CID 71424924

Frequently Asked Questions

What is the IUPAC name of S-(1-ethylsulfanyl-5-hydroxypentyl) ethanethioate?
The IUPAC name of S-(1-ethylsulfanyl-5-hydroxypentyl) ethanethioate (CID 15557890) is S-(1-ethylsulfanyl-5-hydroxypentyl) ethanethioate.
What is the SMILES notation for S-(1-ethylsulfanyl-5-hydroxypentyl) ethanethioate?
The canonical SMILES for S-(1-ethylsulfanyl-5-hydroxypentyl) ethanethioate is CCSC(CCCCO)SC(C)=O.
What is the InChIKey of S-(1-ethylsulfanyl-5-hydroxypentyl) ethanethioate?
The InChIKey is RDGIXWYPQILYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S2/c1-3-12-9(13-8(2)11)6-4-5-7-10/h9-10H,3-7H2,1-2H3.
What are the key properties of S-(1-ethylsulfanyl-5-hydroxypentyl) ethanethioate?
S-(1-ethylsulfanyl-5-hydroxypentyl) ethanethioate has a molecular weight of 222.37 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-ethylsulfanyl-5-hydroxypentyl) ethanethioate is sourced from PubChem (CID 15557890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).