[(3R)-3-sulfanylhexyl] acetate

C8H16O2S — CID 26176660

IUPAC[(3R)-3-sulfanylhexyl] acetate
SMILESCCC[C@@H](S)CCOC(C)=O
InChIInChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3/t8-/m1/s1
InChIKeyJUCARGIKESIVLB-MRVPVSSYSA-N
MW176.28 g/mol
LogP2.04
Rot. Bonds5

About [(3R)-3-sulfanylhexyl] acetate

[(3R)-3-sulfanylhexyl] acetate (PubChem CID 26176660) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is [(3R)-3-sulfanylhexyl] acetate.

Molecular Properties

Compound Name[(3R)-3-sulfanylhexyl] acetate
PubChem CID26176660
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name[(3R)-3-sulfanylhexyl] acetate
SMILESCCC[C@@H](S)CCOC(C)=O
InChIInChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3/t8-/m1/s1
InChIKeyJUCARGIKESIVLB-MRVPVSSYSA-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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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-sulfanylhexyl] acetate?
The IUPAC name of [(3R)-3-sulfanylhexyl] acetate (CID 26176660) is [(3R)-3-sulfanylhexyl] acetate.
What is the SMILES notation for [(3R)-3-sulfanylhexyl] acetate?
The canonical SMILES for [(3R)-3-sulfanylhexyl] acetate is CCC[C@@H](S)CCOC(C)=O.
What is the InChIKey of [(3R)-3-sulfanylhexyl] acetate?
The InChIKey is JUCARGIKESIVLB-MRVPVSSYSA-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/t8-/m1/s1.
What are the key properties of [(3R)-3-sulfanylhexyl] acetate?
[(3R)-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 [(3R)-3-sulfanylhexyl] acetate is sourced from PubChem (CID 26176660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).