7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)thiolan-3-yl]hept-5-enoic acid

C18H30O2S2 — CID 54421378

IUPAC7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)thiolan-3-yl]hept-5-enoic acid
SMILESCCCC=CCSC[C@@H]1CSC[C@@H]1CC=CCCCC(=O)O
InChIInChI=1S/C18H30O2S2/c1-2-3-4-9-12-21-14-17-15-22-13-16(17)10-7-5-6-8-11-18(19)20/h4-5,7,9,16-17H,2-3,6,8,10-15H2,1H3,(H,19,20)/t16-,17+/m0/s1
InChIKeyWBAQKCYJXULIFA-DLBZAZTESA-N
MW342.57 g/mol
LogP5.26
Rot. Bonds12

About 7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)thiolan-3-yl]hept-5-enoic acid

7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)thiolan-3-yl]hept-5-enoic acid (PubChem CID 54421378) has the molecular formula C18H30O2S2 and a molecular weight of 342.57 g/mol. Its IUPAC name is 7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)thiolan-3-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)thiolan-3-yl]hept-5-enoic acid
PubChem CID54421378
Molecular FormulaC18H30O2S2
Molecular Weight342.57 g/mol
Exact Mass342.17
IUPAC Name7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)thiolan-3-yl]hept-5-enoic acid
SMILESCCCC=CCSC[C@@H]1CSC[C@@H]1CC=CCCCC(=O)O
InChIInChI=1S/C18H30O2S2/c1-2-3-4-9-12-21-14-17-15-22-13-16(17)10-7-5-6-8-11-18(19)20/h4-5,7,9,16-17H,2-3,6,8,10-15H2,1H3,(H,19,20)/t16-,17+/m0/s1
InChIKeyWBAQKCYJXULIFA-DLBZAZTESA-N
XLogP5.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.57
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(3R,4R)-4-(pent-2-enoxymethyl)thiolan-3-yl]hept-5-enoic acid
CID 70400064
7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)oxolan-3-yl]hepta-2,5-dienoic acid
CID 70484782
7-[(3R,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)thiolan-3-yl]hept-5-enoic acid
CID 54352066
(Z)-7-[(1R,2R,3R,4S)-3-(octylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352694
(Z)-7-[(2R,3R,4S)-3-(hexylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70353120
(E)-tetracos-20-enoic acid
CID 171117693
(E)-undec-7-enoic acid
CID 5312729
(Z)-7-[(1R,2S,4S)-2,4-dihydroxycyclopentyl]hept-5-enoic acid
CID 118934373
(5Z,13Z,16Z)-icosa-5,13,16-trienoic acid
CID 52921834
(Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]thiolan-3-yl]hept-5-enoic acid
CID 70433900
pentadeca-5,10-dienoic acid
CID 535083
(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-3-phenylprop-1-enyl]thiolan-3-yl]hept-5-enoic acid
CID 70435075

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)thiolan-3-yl]hept-5-enoic acid?
The IUPAC name of 7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)thiolan-3-yl]hept-5-enoic acid (CID 54421378) is 7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)thiolan-3-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)thiolan-3-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)thiolan-3-yl]hept-5-enoic acid is CCCC=CCSC[C@@H]1CSC[C@@H]1CC=CCCCC(=O)O.
What is the InChIKey of 7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)thiolan-3-yl]hept-5-enoic acid?
The InChIKey is WBAQKCYJXULIFA-DLBZAZTESA-N. The full InChI is InChI=1S/C18H30O2S2/c1-2-3-4-9-12-21-14-17-15-22-13-16(17)10-7-5-6-8-11-18(19)20/h4-5,7,9,16-17H,2-3,6,8,10-15H2,1H3,(H,19,20)/t16-,17+/m0/s1.
What are the key properties of 7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)thiolan-3-yl]hept-5-enoic acid?
7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)thiolan-3-yl]hept-5-enoic acid has a molecular weight of 342.57 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)thiolan-3-yl]hept-5-enoic acid is sourced from PubChem (CID 54421378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).