6-[(1S,2S)-2-heptylsulfanyl-5-oxocyclopentyl]sulfanylhexanoic acid

C18H32O3S2 — CID 150923477

IUPAC6-[(1S,2S)-2-heptylsulfanyl-5-oxocyclopentyl]sulfanylhexanoic acid
SMILESCCCCCCCS[C@H]1CCC(=O)[C@@H]1SCCCCCC(=O)O
InChIInChI=1S/C18H32O3S2/c1-2-3-4-5-8-13-22-16-12-11-15(19)18(16)23-14-9-6-7-10-17(20)21/h16,18H,2-14H2,1H3,(H,20,21)/t16-,18-/m0/s1
InChIKeyLENIYNNYZCHEOJ-WMZOPIPTSA-N
MW360.59 g/mol
LogP5.17
Rot. Bonds14

About 6-[(1S,2S)-2-heptylsulfanyl-5-oxocyclopentyl]sulfanylhexanoic acid

6-[(1S,2S)-2-heptylsulfanyl-5-oxocyclopentyl]sulfanylhexanoic acid (PubChem CID 150923477) has the molecular formula C18H32O3S2 and a molecular weight of 360.59 g/mol. Its IUPAC name is 6-[(1S,2S)-2-heptylsulfanyl-5-oxocyclopentyl]sulfanylhexanoic acid.

Molecular Properties

Compound Name6-[(1S,2S)-2-heptylsulfanyl-5-oxocyclopentyl]sulfanylhexanoic acid
PubChem CID150923477
Molecular FormulaC18H32O3S2
Molecular Weight360.59 g/mol
Exact Mass360.18
IUPAC Name6-[(1S,2S)-2-heptylsulfanyl-5-oxocyclopentyl]sulfanylhexanoic acid
SMILESCCCCCCCS[C@H]1CCC(=O)[C@@H]1SCCCCCC(=O)O
InChIInChI=1S/C18H32O3S2/c1-2-3-4-5-8-13-22-16-12-11-15(19)18(16)23-14-9-6-7-10-17(20)21/h16,18H,2-14H2,1H3,(H,20,21)/t16-,18-/m0/s1
InChIKeyLENIYNNYZCHEOJ-WMZOPIPTSA-N
XLogP5.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.59
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclobutanone;undecanoic acid
CID 53445946
6-octadecylsulfanylhexanoic acid
CID 21260175
decanoic acid
CID 173247116
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2S)-2-heptylsulfanyl-5-oxocyclopentyl]sulfanylhexanoic acid?
The IUPAC name of 6-[(1S,2S)-2-heptylsulfanyl-5-oxocyclopentyl]sulfanylhexanoic acid (CID 150923477) is 6-[(1S,2S)-2-heptylsulfanyl-5-oxocyclopentyl]sulfanylhexanoic acid.
What is the SMILES notation for 6-[(1S,2S)-2-heptylsulfanyl-5-oxocyclopentyl]sulfanylhexanoic acid?
The canonical SMILES for 6-[(1S,2S)-2-heptylsulfanyl-5-oxocyclopentyl]sulfanylhexanoic acid is CCCCCCCS[C@H]1CCC(=O)[C@@H]1SCCCCCC(=O)O.
What is the InChIKey of 6-[(1S,2S)-2-heptylsulfanyl-5-oxocyclopentyl]sulfanylhexanoic acid?
The InChIKey is LENIYNNYZCHEOJ-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H32O3S2/c1-2-3-4-5-8-13-22-16-12-11-15(19)18(16)23-14-9-6-7-10-17(20)21/h16,18H,2-14H2,1H3,(H,20,21)/t16-,18-/m0/s1.
What are the key properties of 6-[(1S,2S)-2-heptylsulfanyl-5-oxocyclopentyl]sulfanylhexanoic acid?
6-[(1S,2S)-2-heptylsulfanyl-5-oxocyclopentyl]sulfanylhexanoic acid has a molecular weight of 360.59 g/mol, XLogP of 5.17, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2S)-2-heptylsulfanyl-5-oxocyclopentyl]sulfanylhexanoic acid is sourced from PubChem (CID 150923477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).