S-[4-(3-pyrrolidin-1-ylphenyl)but-3-enyl] ethanethioate

C16H21NOS — CID 170480864

IUPACS-[4-(3-pyrrolidin-1-ylphenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cccc(N2CCCC2)c1
InChIInChI=1S/C16H21NOS/c1-14(18)19-12-5-2-7-15-8-6-9-16(13-15)17-10-3-4-11-17/h2,6-9,13H,3-5,10-12H2,1H3
InChIKeyDWNDPGAPQIGWRG-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.97
Rot. Bonds5

About S-[4-(3-pyrrolidin-1-ylphenyl)but-3-enyl] ethanethioate

S-[4-(3-pyrrolidin-1-ylphenyl)but-3-enyl] ethanethioate (PubChem CID 170480864) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is S-[4-(3-pyrrolidin-1-ylphenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(3-pyrrolidin-1-ylphenyl)but-3-enyl] ethanethioate
PubChem CID170480864
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC NameS-[4-(3-pyrrolidin-1-ylphenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cccc(N2CCCC2)c1
InChIInChI=1S/C16H21NOS/c1-14(18)19-12-5-2-7-15-8-6-9-16(13-15)17-10-3-4-11-17/h2,6-9,13H,3-5,10-12H2,1H3
InChIKeyDWNDPGAPQIGWRG-UHFFFAOYSA-N
XLogP3.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[4-(4-piperazin-1-ylphenyl)but-3-enyl] ethanethioate
CID 170480906
S-[4-(3-formylphenyl)but-3-enyl] ethanethioate
CID 170479709
S-[4-(3-methoxyphenyl)but-3-enyl] ethanethioate
CID 170479718
S-[4-(3-cyanophenyl)but-3-enyl] ethanethioate
CID 170479813
5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid
CID 170480540
ethyl 3-(3-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 169480918
1-[3-(3-azidoprop-1-enyl)phenyl]pyrrolidine
CID 169462444
5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid
CID 170481223
S-[4-[3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170480677
ethyl 3-(3-piperidin-1-ylphenyl)prop-2-enoate
CID 169480960
S-[4-[4-(hydroxymethyl)-3-methylphenyl]but-3-enyl] ethanethioate
CID 170480030
S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate
CID 170480216

Frequently Asked Questions

What is the IUPAC name of S-[4-(3-pyrrolidin-1-ylphenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(3-pyrrolidin-1-ylphenyl)but-3-enyl] ethanethioate (CID 170480864) is S-[4-(3-pyrrolidin-1-ylphenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(3-pyrrolidin-1-ylphenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(3-pyrrolidin-1-ylphenyl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1cccc(N2CCCC2)c1.
What is the InChIKey of S-[4-(3-pyrrolidin-1-ylphenyl)but-3-enyl] ethanethioate?
The InChIKey is DWNDPGAPQIGWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS/c1-14(18)19-12-5-2-7-15-8-6-9-16(13-15)17-10-3-4-11-17/h2,6-9,13H,3-5,10-12H2,1H3.
What are the key properties of S-[4-(3-pyrrolidin-1-ylphenyl)but-3-enyl] ethanethioate?
S-[4-(3-pyrrolidin-1-ylphenyl)but-3-enyl] ethanethioate has a molecular weight of 275.42 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(3-pyrrolidin-1-ylphenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).