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

C20H28O2S2 — CID 70399594

IUPAC7-[(3R,4S)-4-(2-benzylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid
SMILESO=C(O)C=CCCCC[C@H]1CSC[C@H]1CCSCc1ccccc1
InChIInChI=1S/C20H28O2S2/c21-20(22)11-7-2-1-6-10-18-15-24-16-19(18)12-13-23-14-17-8-4-3-5-9-17/h3-5,7-9,11,18-19H,1-2,6,10,12-16H2,(H,21,22)/t18-,19+/m0/s1
InChIKeyYTQUZSGEXRZJCK-RBUKOAKNSA-N
MW364.58 g/mol
LogP5.49
Rot. Bonds11

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

7-[(3R,4S)-4-(2-benzylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid (PubChem CID 70399594) has the molecular formula C20H28O2S2 and a molecular weight of 364.58 g/mol. Its IUPAC name is 7-[(3R,4S)-4-(2-benzylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid.

Molecular Properties

Compound Name7-[(3R,4S)-4-(2-benzylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid
PubChem CID70399594
Molecular FormulaC20H28O2S2
Molecular Weight364.58 g/mol
Exact Mass364.15
IUPAC Name7-[(3R,4S)-4-(2-benzylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid
SMILESO=C(O)C=CCCCC[C@H]1CSC[C@H]1CCSCc1ccccc1
InChIInChI=1S/C20H28O2S2/c21-20(22)11-7-2-1-6-10-18-15-24-16-19(18)12-13-23-14-17-8-4-3-5-9-17/h3-5,7-9,11,18-19H,1-2,6,10,12-16H2,(H,21,22)/t18-,19+/m0/s1
InChIKeyYTQUZSGEXRZJCK-RBUKOAKNSA-N
XLogP5.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.58
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-7-[4-(2-phenylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid
CID 70400218
(E)-7-[4-[2-(cyclopropylmethylsulfanyl)ethyl]thiolan-3-yl]hept-2-enoic acid
CID 70399686
(E)-7-(1-benzyl-2-oxopiperidin-3-yl)hept-2-enoic acid
CID 122399337
(Z)-7-[(1S,2S,3R,4R)-3-(2-benzylsulfanylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70429726
(3S,4R)-3-(3-benzylsulfanylpropyl)-4-hydroxypyrrolidine-1-carboxylic acid
CID 66855799
3-(3-benzylsulfanylpropyl)-4-hydroxypyrrolidine-1-carboxylic acid
CID 66855801
3-(2-benzylsulfanylethyl)azetidine
CID 107391888
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-2-enoic acid
CID 68921602
(Z)-7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70488598
7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54221820
4-benzylsulfanylbutanoic acid
CID 22388924
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4S)-4-(2-benzylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid?
The IUPAC name of 7-[(3R,4S)-4-(2-benzylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid (CID 70399594) is 7-[(3R,4S)-4-(2-benzylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid.
What is the SMILES notation for 7-[(3R,4S)-4-(2-benzylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid?
The canonical SMILES for 7-[(3R,4S)-4-(2-benzylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid is O=C(O)C=CCCCC[C@H]1CSC[C@H]1CCSCc1ccccc1.
What is the InChIKey of 7-[(3R,4S)-4-(2-benzylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid?
The InChIKey is YTQUZSGEXRZJCK-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H28O2S2/c21-20(22)11-7-2-1-6-10-18-15-24-16-19(18)12-13-23-14-17-8-4-3-5-9-17/h3-5,7-9,11,18-19H,1-2,6,10,12-16H2,(H,21,22)/t18-,19+/m0/s1.
What are the key properties of 7-[(3R,4S)-4-(2-benzylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid?
7-[(3R,4S)-4-(2-benzylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid has a molecular weight of 364.58 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4S)-4-(2-benzylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid is sourced from PubChem (CID 70399594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).