(2S)-3-ethylsulfanyl-2-[(1S)-1-hydroxyhexyl]-2H-furan-5-one

C12H20O3S — CID 23259674

IUPAC(2S)-3-ethylsulfanyl-2-[(1S)-1-hydroxyhexyl]-2H-furan-5-one
SMILESCCCCC[C@H](O)[C@@H]1OC(=O)C=C1SCC
InChIInChI=1S/C12H20O3S/c1-3-5-6-7-9(13)12-10(16-4-2)8-11(14)15-12/h8-9,12-13H,3-7H2,1-2H3/t9-,12-/m0/s1
InChIKeyUWDPHARVEIEQKB-CABZTGNLSA-N
MW244.36 g/mol
LogP2.49
Rot. Bonds7

About (2S)-3-ethylsulfanyl-2-[(1S)-1-hydroxyhexyl]-2H-furan-5-one

(2S)-3-ethylsulfanyl-2-[(1S)-1-hydroxyhexyl]-2H-furan-5-one (PubChem CID 23259674) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is (2S)-3-ethylsulfanyl-2-[(1S)-1-hydroxyhexyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-3-ethylsulfanyl-2-[(1S)-1-hydroxyhexyl]-2H-furan-5-one
PubChem CID23259674
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name(2S)-3-ethylsulfanyl-2-[(1S)-1-hydroxyhexyl]-2H-furan-5-one
SMILESCCCCC[C@H](O)[C@@H]1OC(=O)C=C1SCC
InChIInChI=1S/C12H20O3S/c1-3-5-6-7-9(13)12-10(16-4-2)8-11(14)15-12/h8-9,12-13H,3-7H2,1-2H3/t9-,12-/m0/s1
InChIKeyUWDPHARVEIEQKB-CABZTGNLSA-N
XLogP2.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.49
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

(2R)-2-[(1R)-1-hydroxyhexyl]-2H-furan-5-one
CID 12733520
3-(1-hydroxytridecyl)-2-methyl-2H-furan-5-one
CID 19385051
(2S)-2-[(1R)-1-hydroxyoctyl]-2H-furan-5-one
CID 101421510
(2S)-3-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 134939578
3-(1-hydroxypentyl)-3H-2-benzofuran-1-one
CID 11063962
1-(dioxiran-3-yl)heptan-1-ol
CID 141086578
(5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-one
CID 139039707
(5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-one
CID 11748091
2-hydroxy-3-(1-methylsulfonyltridecyl)-2H-furan-5-one
CID 19909496
4-(2-hydroxynonan-4-yloxy)nonan-2-ol;oxet-2-one
CID 70302295
(6S)-6-[(1R)-1-hydroxyheptyl]oxan-2-one
CID 102407446
(4E)-3,6,7-trihydroxy-2-(1-hydroxyhexyl)-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 23928039

Frequently Asked Questions

What is the IUPAC name of (2S)-3-ethylsulfanyl-2-[(1S)-1-hydroxyhexyl]-2H-furan-5-one?
The IUPAC name of (2S)-3-ethylsulfanyl-2-[(1S)-1-hydroxyhexyl]-2H-furan-5-one (CID 23259674) is (2S)-3-ethylsulfanyl-2-[(1S)-1-hydroxyhexyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-3-ethylsulfanyl-2-[(1S)-1-hydroxyhexyl]-2H-furan-5-one?
The canonical SMILES for (2S)-3-ethylsulfanyl-2-[(1S)-1-hydroxyhexyl]-2H-furan-5-one is CCCCC[C@H](O)[C@@H]1OC(=O)C=C1SCC.
What is the InChIKey of (2S)-3-ethylsulfanyl-2-[(1S)-1-hydroxyhexyl]-2H-furan-5-one?
The InChIKey is UWDPHARVEIEQKB-CABZTGNLSA-N. The full InChI is InChI=1S/C12H20O3S/c1-3-5-6-7-9(13)12-10(16-4-2)8-11(14)15-12/h8-9,12-13H,3-7H2,1-2H3/t9-,12-/m0/s1.
What are the key properties of (2S)-3-ethylsulfanyl-2-[(1S)-1-hydroxyhexyl]-2H-furan-5-one?
(2S)-3-ethylsulfanyl-2-[(1S)-1-hydroxyhexyl]-2H-furan-5-one has a molecular weight of 244.36 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-ethylsulfanyl-2-[(1S)-1-hydroxyhexyl]-2H-furan-5-one is sourced from PubChem (CID 23259674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).