1-ethenyl-3-(hexylsulfanylmethyl)benzene

C15H22S — CID 89419338

IUPAC1-ethenyl-3-(hexylsulfanylmethyl)benzene
SMILESC=Cc1cccc(CSCCCCCC)c1
InChIInChI=1S/C15H22S/c1-3-5-6-7-11-16-13-15-10-8-9-14(4-2)12-15/h4,8-10,12H,2-3,5-7,11,13H2,1H3
InChIKeyWMZYWKQINYZFJI-UHFFFAOYSA-N
MW234.41 g/mol
LogP5.14
Rot. Bonds8

About 1-ethenyl-3-(hexylsulfanylmethyl)benzene

1-ethenyl-3-(hexylsulfanylmethyl)benzene (PubChem CID 89419338) has the molecular formula C15H22S and a molecular weight of 234.41 g/mol. Its IUPAC name is 1-ethenyl-3-(hexylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-ethenyl-3-(hexylsulfanylmethyl)benzene
PubChem CID89419338
Molecular FormulaC15H22S
Molecular Weight234.41 g/mol
Exact Mass234.14
IUPAC Name1-ethenyl-3-(hexylsulfanylmethyl)benzene
SMILESC=Cc1cccc(CSCCCCCC)c1
InChIInChI=1S/C15H22S/c1-3-5-6-7-11-16-13-15-10-8-9-14(4-2)12-15/h4,8-10,12H,2-3,5-7,11,13H2,1H3
InChIKeyWMZYWKQINYZFJI-UHFFFAOYSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.41
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(octadecylsulfanylmethyl)benzene
CID 170908895
1-(dodecylsulfanylmethyl)-2-ethenylbenzene
CID 70484511
[4-(heptylsulfanylmethyl)phenyl]methanamine
CID 66988842
2-[(3-ethenylphenyl)methylsulfanyl]-2-sulfanylethanol
CID 18625101
2-[[3-(pentylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione
CID 139959247
1-(3-ethenylphenyl)-N-hexylmethanimine
CID 66742788
2-(octylsulfanylmethyl)benzene-1,3-diol
CID 10659558
N,N-dibutyl-3-ethenylaniline
CID 66742864
1-ethenyl-3-[(2-methylphenyl)sulfanylmethyl]benzene
CID 139773228
4-[(3-ethenylphenyl)methyl]heptan-1-amine
CID 140670772
1-ethenyl-3-[6-(4-ethenylphenyl)hexyl]benzene
CID 91200175
1-tert-butyl-4-(octylsulfanylmethyl)benzene
CID 10803615

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-3-(hexylsulfanylmethyl)benzene?
The IUPAC name of 1-ethenyl-3-(hexylsulfanylmethyl)benzene (CID 89419338) is 1-ethenyl-3-(hexylsulfanylmethyl)benzene.
What is the SMILES notation for 1-ethenyl-3-(hexylsulfanylmethyl)benzene?
The canonical SMILES for 1-ethenyl-3-(hexylsulfanylmethyl)benzene is C=Cc1cccc(CSCCCCCC)c1.
What is the InChIKey of 1-ethenyl-3-(hexylsulfanylmethyl)benzene?
The InChIKey is WMZYWKQINYZFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22S/c1-3-5-6-7-11-16-13-15-10-8-9-14(4-2)12-15/h4,8-10,12H,2-3,5-7,11,13H2,1H3.
What are the key properties of 1-ethenyl-3-(hexylsulfanylmethyl)benzene?
1-ethenyl-3-(hexylsulfanylmethyl)benzene has a molecular weight of 234.41 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-(hexylsulfanylmethyl)benzene is sourced from PubChem (CID 89419338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).