S-[4-(4-butylphenyl)but-3-enyl] ethanethioate

C16H22OS — CID 170480340

IUPACS-[4-(4-butylphenyl)but-3-enyl] ethanethioate
SMILESCCCCc1ccc(C=CCCSC(C)=O)cc1
InChIInChI=1S/C16H22OS/c1-3-4-7-15-9-11-16(12-10-15)8-5-6-13-18-14(2)17/h5,8-12H,3-4,6-7,13H2,1-2H3
InChIKeyHHFAWKIVGWDMBW-UHFFFAOYSA-N
MW262.42 g/mol
LogP4.71
Rot. Bonds7

About S-[4-(4-butylphenyl)but-3-enyl] ethanethioate

S-[4-(4-butylphenyl)but-3-enyl] ethanethioate (PubChem CID 170480340) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is S-[4-(4-butylphenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(4-butylphenyl)but-3-enyl] ethanethioate
PubChem CID170480340
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC NameS-[4-(4-butylphenyl)but-3-enyl] ethanethioate
SMILESCCCCc1ccc(C=CCCSC(C)=O)cc1
InChIInChI=1S/C16H22OS/c1-3-4-7-15-9-11-16(12-10-15)8-5-6-13-18-14(2)17/h5,8-12H,3-4,6-7,13H2,1-2H3
InChIKeyHHFAWKIVGWDMBW-UHFFFAOYSA-N
XLogP4.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170479705
S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate
CID 170480216
(E)-4-(4-butylphenyl)but-3-enoic acid
CID 95442446
S-[4-(4-cyanophenyl)but-3-enyl] ethanethioate
CID 170479815
1-decyl-4-hept-1-enylbenzene
CID 173045869
2-[4-(4-acetylsulfanylbut-1-enyl)phenoxy]acetic acid
CID 170480704
S-[4-[4-(1H-pyrazol-5-yl)phenyl]but-3-enyl] ethanethioate
CID 170480842
tert-butyl 4-(4-acetylsulfanylbut-1-enyl)benzoate
CID 170481035
3-(4-hexylphenyl)prop-2-en-1-ol
CID 169454033
S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate
CID 170480387
3-[4-[(E)-non-1-enyl]phenyl]propanoic acid
CID 67913718
S-[4-(3-formylphenyl)but-3-enyl] ethanethioate
CID 170479709

Frequently Asked Questions

What is the IUPAC name of S-[4-(4-butylphenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(4-butylphenyl)but-3-enyl] ethanethioate (CID 170480340) is S-[4-(4-butylphenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(4-butylphenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(4-butylphenyl)but-3-enyl] ethanethioate is CCCCc1ccc(C=CCCSC(C)=O)cc1.
What is the InChIKey of S-[4-(4-butylphenyl)but-3-enyl] ethanethioate?
The InChIKey is HHFAWKIVGWDMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22OS/c1-3-4-7-15-9-11-16(12-10-15)8-5-6-13-18-14(2)17/h5,8-12H,3-4,6-7,13H2,1-2H3.
What are the key properties of S-[4-(4-butylphenyl)but-3-enyl] ethanethioate?
S-[4-(4-butylphenyl)but-3-enyl] ethanethioate has a molecular weight of 262.42 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-butylphenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).