(E)-7-[4-(2-phenylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid

C19H26O2S2 — CID 70400218

IUPAC(E)-7-[4-(2-phenylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid
SMILESO=C(O)/C=C/CCCCC1CSCC1CCSc1ccccc1
InChIInChI=1S/C19H26O2S2/c20-19(21)11-7-2-1-4-8-16-14-22-15-17(16)12-13-23-18-9-5-3-6-10-18/h3,5-7,9-11,16-17H,1-2,4,8,12-15H2,(H,20,21)/b11-7+
InChIKeyVEXXLKPXNWYFPJ-YRNVUSSQSA-N
MW350.55 g/mol
LogP5.35
Rot. Bonds10

About (E)-7-[4-(2-phenylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid

(E)-7-[4-(2-phenylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid (PubChem CID 70400218) has the molecular formula C19H26O2S2 and a molecular weight of 350.55 g/mol. Its IUPAC name is (E)-7-[4-(2-phenylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid.

Molecular Properties

Compound Name(E)-7-[4-(2-phenylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid
PubChem CID70400218
Molecular FormulaC19H26O2S2
Molecular Weight350.55 g/mol
Exact Mass350.14
IUPAC Name(E)-7-[4-(2-phenylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid
SMILESO=C(O)/C=C/CCCCC1CSCC1CCSc1ccccc1
InChIInChI=1S/C19H26O2S2/c20-19(21)11-7-2-1-4-8-16-14-22-15-17(16)12-13-23-18-9-5-3-6-10-18/h3,5-7,9-11,16-17H,1-2,4,8,12-15H2,(H,20,21)/b11-7+
InChIKeyVEXXLKPXNWYFPJ-YRNVUSSQSA-N
XLogP5.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 55.35
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

7-[(3R,4S)-4-(2-benzylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid
CID 70399594
(E)-7-[4-[2-(cyclopropylmethylsulfanyl)ethyl]thiolan-3-yl]hept-2-enoic acid
CID 70399686
4-(2-phenylsulfanylethyl)thiolan-3-amine
CID 83196484
3-bromo-4-(2-phenylsulfanylethyl)thiolane
CID 83191168
(Z)-7-[(3R,4S)-4-(2-phenylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid
CID 70486962
(E)-6-phenylsulfanylhex-3-en-2-one
CID 71110058
3-(2-phenylsulfanylethoxy)prop-2-enoic acid
CID 54131927
methyl (E)-5-phenylsulfanylpent-2-enoate
CID 15864765
4-methyl-2-(2-phenylsulfanylethyl)cyclohexane-1-carboxylic acid
CID 81021281
7-[(1S,2S,3R,4R)-3-(4-phenylsulfanylbutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54028185
1-bromo-2-(2-phenylsulfanylethyl)cycloheptane
CID 79228964
(Z)-7-[(1S,2R,4S,5R,6S,7R)-7-(2-phenylsulfanylethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 88677441

Frequently Asked Questions

What is the IUPAC name of (E)-7-[4-(2-phenylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid?
The IUPAC name of (E)-7-[4-(2-phenylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid (CID 70400218) is (E)-7-[4-(2-phenylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid.
What is the SMILES notation for (E)-7-[4-(2-phenylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid?
The canonical SMILES for (E)-7-[4-(2-phenylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid is O=C(O)/C=C/CCCCC1CSCC1CCSc1ccccc1.
What is the InChIKey of (E)-7-[4-(2-phenylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid?
The InChIKey is VEXXLKPXNWYFPJ-YRNVUSSQSA-N. The full InChI is InChI=1S/C19H26O2S2/c20-19(21)11-7-2-1-4-8-16-14-22-15-17(16)12-13-23-18-9-5-3-6-10-18/h3,5-7,9-11,16-17H,1-2,4,8,12-15H2,(H,20,21)/b11-7+.
What are the key properties of (E)-7-[4-(2-phenylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid?
(E)-7-[4-(2-phenylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid has a molecular weight of 350.55 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[4-(2-phenylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid is sourced from PubChem (CID 70400218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).