3-sulfanylhexyl acetate

C8H16O2S — CID 518810

IUPAC3-sulfanylhexyl acetate
SMILESCCCC(S)CCOC(C)=O
InChIInChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3
InChIKeyJUCARGIKESIVLB-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.04
Rot. Bonds5

About 3-sulfanylhexyl acetate

3-sulfanylhexyl acetate (PubChem CID 518810) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 3-sulfanylhexyl acetate.

Molecular Properties

Compound Name3-sulfanylhexyl acetate
PubChem CID518810
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name3-sulfanylhexyl acetate
SMILESCCCC(S)CCOC(C)=O
InChIInChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3
InChIKeyJUCARGIKESIVLB-UHFFFAOYSA-N
XLogP2.04
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(3-sulfanylhexyl) butanedioate
CID 91312446
3-sulfanylhexyl octadecanoate
CID 91751397
3-formylhexyl acetate
CID 88900072
1-acetyloxyhexane-3-sulfinate
CID 175536819
heptane;3-methylbutyl acetate
CID 89407384
propyl acetate;hydrate
CID 122690555
3-(2-methylpropanoylsulfanyl)hexyl acetate
CID 18941857
2-acetyloxyethyl acetate;hexane
CID 137406148
ethyl (2R)-4-acetyloxy-2-[(2-ethoxy-2-oxoethyl)amino]butanoate
CID 87760013
3-methylbutyl acetate;oxophosphanium
CID 159706016
[4-hydroxy-3-(hydroxymethyl)butyl] acetate
CID 87761693
ethyl 2-hydroxypropanoate;3-methylbutyl acetate
CID 159025256

Frequently Asked Questions

What is the IUPAC name of 3-sulfanylhexyl acetate?
The IUPAC name of 3-sulfanylhexyl acetate (CID 518810) is 3-sulfanylhexyl acetate.
What is the SMILES notation for 3-sulfanylhexyl acetate?
The canonical SMILES for 3-sulfanylhexyl acetate is CCCC(S)CCOC(C)=O.
What is the InChIKey of 3-sulfanylhexyl acetate?
The InChIKey is JUCARGIKESIVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3.
What are the key properties of 3-sulfanylhexyl acetate?
3-sulfanylhexyl acetate has a molecular weight of 176.28 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylhexyl acetate is sourced from PubChem (CID 518810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).