1-heptyl-5-[(E)-4-[3-(methoxymethyl)phenyl]but-1-enyl]pyrrolidine-2-thione

C23H35NOS — CID 142208434

IUPAC1-heptyl-5-[(E)-4-[3-(methoxymethyl)phenyl]but-1-enyl]pyrrolidine-2-thione
SMILESCCCCCCCN1C(=S)CCC1/C=C/CCc1cccc(COC)c1
InChIInChI=1S/C23H35NOS/c1-3-4-5-6-9-17-24-22(15-16-23(24)26)14-8-7-11-20-12-10-13-21(18-20)19-25-2/h8,10,12-14,18,22H,3-7,9,11,15-17,19H2,1-2H3/b14-8+
InChIKeyUGWZMZXCLASESA-RIYZIHGNSA-N
MW373.61 g/mol
LogP6.08
Rot. Bonds12

About 1-heptyl-5-[(E)-4-[3-(methoxymethyl)phenyl]but-1-enyl]pyrrolidine-2-thione

1-heptyl-5-[(E)-4-[3-(methoxymethyl)phenyl]but-1-enyl]pyrrolidine-2-thione (PubChem CID 142208434) has the molecular formula C23H35NOS and a molecular weight of 373.61 g/mol. Its IUPAC name is 1-heptyl-5-[(E)-4-[3-(methoxymethyl)phenyl]but-1-enyl]pyrrolidine-2-thione.

Molecular Properties

Compound Name1-heptyl-5-[(E)-4-[3-(methoxymethyl)phenyl]but-1-enyl]pyrrolidine-2-thione
PubChem CID142208434
Molecular FormulaC23H35NOS
Molecular Weight373.61 g/mol
Exact Mass373.24
IUPAC Name1-heptyl-5-[(E)-4-[3-(methoxymethyl)phenyl]but-1-enyl]pyrrolidine-2-thione
SMILESCCCCCCCN1C(=S)CCC1/C=C/CCc1cccc(COC)c1
InChIInChI=1S/C23H35NOS/c1-3-4-5-6-9-17-24-22(15-16-23(24)26)14-8-7-11-20-12-10-13-21(18-20)19-25-2/h8,10,12-14,18,22H,3-7,9,11,15-17,19H2,1-2H3/b14-8+
InChIKeyUGWZMZXCLASESA-RIYZIHGNSA-N
XLogP6.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.61
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-4-(3,5-difluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one
CID 142208351
ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 69268429
4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 71002459
5-[3-[(2R)-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 90693102
7-[(6R)-2-oxo-6-[(E)-4-phenylbut-1-enyl]piperidin-1-yl]heptanoic acid
CID 149297303
ethyl 7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 69268734
5-undec-3-enylbenzene-1,3-diol
CID 71437101
1,3-di(tetradecyl)benzene
CID 91053224
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 56834112
5-[(E)-4-(3-chlorophenyl)but-1-enyl]-1-[2-(2-methylbutylsulfanyl)ethyl]pyrrolidin-2-one
CID 142208539
4-[1-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoic acid
CID 56834217
1-ethyl-3-(methoxymethyl)benzene
CID 54065687

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-5-[(E)-4-[3-(methoxymethyl)phenyl]but-1-enyl]pyrrolidine-2-thione?
The IUPAC name of 1-heptyl-5-[(E)-4-[3-(methoxymethyl)phenyl]but-1-enyl]pyrrolidine-2-thione (CID 142208434) is 1-heptyl-5-[(E)-4-[3-(methoxymethyl)phenyl]but-1-enyl]pyrrolidine-2-thione.
What is the SMILES notation for 1-heptyl-5-[(E)-4-[3-(methoxymethyl)phenyl]but-1-enyl]pyrrolidine-2-thione?
The canonical SMILES for 1-heptyl-5-[(E)-4-[3-(methoxymethyl)phenyl]but-1-enyl]pyrrolidine-2-thione is CCCCCCCN1C(=S)CCC1/C=C/CCc1cccc(COC)c1.
What is the InChIKey of 1-heptyl-5-[(E)-4-[3-(methoxymethyl)phenyl]but-1-enyl]pyrrolidine-2-thione?
The InChIKey is UGWZMZXCLASESA-RIYZIHGNSA-N. The full InChI is InChI=1S/C23H35NOS/c1-3-4-5-6-9-17-24-22(15-16-23(24)26)14-8-7-11-20-12-10-13-21(18-20)19-25-2/h8,10,12-14,18,22H,3-7,9,11,15-17,19H2,1-2H3/b14-8+.
What are the key properties of 1-heptyl-5-[(E)-4-[3-(methoxymethyl)phenyl]but-1-enyl]pyrrolidine-2-thione?
1-heptyl-5-[(E)-4-[3-(methoxymethyl)phenyl]but-1-enyl]pyrrolidine-2-thione has a molecular weight of 373.61 g/mol, XLogP of 6.08, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-5-[(E)-4-[3-(methoxymethyl)phenyl]but-1-enyl]pyrrolidine-2-thione is sourced from PubChem (CID 142208434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).