4-(4-hexylphenyl)but-3-ene-1-thiol

C16H24S — CID 170479144

IUPAC4-(4-hexylphenyl)but-3-ene-1-thiol
SMILESCCCCCCc1ccc(C=CCCS)cc1
InChIInChI=1S/C16H24S/c1-2-3-4-5-8-15-10-12-16(13-11-15)9-6-7-14-17/h6,9-13,17H,2-5,7-8,14H2,1H3
InChIKeyXPXWMFOFCKMHIK-UHFFFAOYSA-N
MW248.44 g/mol
LogP5.14
Rot. Bonds8

About 4-(4-hexylphenyl)but-3-ene-1-thiol

4-(4-hexylphenyl)but-3-ene-1-thiol (PubChem CID 170479144) has the molecular formula C16H24S and a molecular weight of 248.44 g/mol. Its IUPAC name is 4-(4-hexylphenyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(4-hexylphenyl)but-3-ene-1-thiol
PubChem CID170479144
Molecular FormulaC16H24S
Molecular Weight248.44 g/mol
Exact Mass248.16
IUPAC Name4-(4-hexylphenyl)but-3-ene-1-thiol
SMILESCCCCCCc1ccc(C=CCCS)cc1
InChIInChI=1S/C16H24S/c1-2-3-4-5-8-15-10-12-16(13-11-15)9-6-7-14-17/h6,9-13,17H,2-5,7-8,14H2,1H3
InChIKeyXPXWMFOFCKMHIK-UHFFFAOYSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-decyl-4-hept-1-enylbenzene
CID 173045869
1-hexyl-4-(4-methoxybut-1-enyl)benzene
CID 69349252
3-(4-hexylphenyl)prop-2-en-1-ol
CID 169454033
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
1-heptyl-4-[[4-[(E)-pent-1-enyl]phenoxy]methyl]benzene
CID 22991613
4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid
CID 170479159
4-[2-(4-heptylphenyl)ethenyl]benzonitrile
CID 71383392
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222
1-hex-1-enyl-4-[(4-propylphenyl)methyl]benzene
CID 54142256
1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene
CID 72543276
1-decoxy-4-[2-(4-non-1-enylphenyl)ethyl]benzene
CID 54159128
3-[4-[(E)-non-1-enyl]phenyl]propanoic acid
CID 67913718

Frequently Asked Questions

What is the IUPAC name of 4-(4-hexylphenyl)but-3-ene-1-thiol?
The IUPAC name of 4-(4-hexylphenyl)but-3-ene-1-thiol (CID 170479144) is 4-(4-hexylphenyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(4-hexylphenyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(4-hexylphenyl)but-3-ene-1-thiol is CCCCCCc1ccc(C=CCCS)cc1.
What is the InChIKey of 4-(4-hexylphenyl)but-3-ene-1-thiol?
The InChIKey is XPXWMFOFCKMHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24S/c1-2-3-4-5-8-15-10-12-16(13-11-15)9-6-7-14-17/h6,9-13,17H,2-5,7-8,14H2,1H3.
What are the key properties of 4-(4-hexylphenyl)but-3-ene-1-thiol?
4-(4-hexylphenyl)but-3-ene-1-thiol has a molecular weight of 248.44 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hexylphenyl)but-3-ene-1-thiol is sourced from PubChem (CID 170479144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).