1-(dodecylsulfanylmethyl)-2-ethenylbenzene

C21H34S — CID 70484511

IUPAC1-(dodecylsulfanylmethyl)-2-ethenylbenzene
SMILESC=Cc1ccccc1CSCCCCCCCCCCCC
InChIInChI=1S/C21H34S/c1-3-5-6-7-8-9-10-11-12-15-18-22-19-21-17-14-13-16-20(21)4-2/h4,13-14,16-17H,2-3,5-12,15,18-19H2,1H3
InChIKeyQDQQRBUQFOAGNT-UHFFFAOYSA-N
MW318.57 g/mol
LogP7.48
Rot. Bonds14

About 1-(dodecylsulfanylmethyl)-2-ethenylbenzene

1-(dodecylsulfanylmethyl)-2-ethenylbenzene (PubChem CID 70484511) has the molecular formula C21H34S and a molecular weight of 318.57 g/mol. Its IUPAC name is 1-(dodecylsulfanylmethyl)-2-ethenylbenzene.

Molecular Properties

Compound Name1-(dodecylsulfanylmethyl)-2-ethenylbenzene
PubChem CID70484511
Molecular FormulaC21H34S
Molecular Weight318.57 g/mol
Exact Mass318.24
IUPAC Name1-(dodecylsulfanylmethyl)-2-ethenylbenzene
SMILESC=Cc1ccccc1CSCCCCCCCCCCCC
InChIInChI=1S/C21H34S/c1-3-5-6-7-8-9-10-11-12-15-18-22-19-21-17-14-13-16-20(21)4-2/h4,13-14,16-17H,2-3,5-12,15,18-19H2,1H3
InChIKeyQDQQRBUQFOAGNT-UHFFFAOYSA-N
XLogP7.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.57
LogP ≤ 57.48
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-ethenyl-2-pentylbenzene
CID 22171756
N-[(2-ethenylphenyl)methyl]dodecan-1-amine
CID 19833787
[2-(pentylsulfanylmethyl)phenyl]boronic acid
CID 107754344
(2-ethenylphenyl)methyl-trihexylazanium
CID 19774000
2-[2-(pentylsulfanylmethyl)phenyl]acetic acid
CID 107746178
1-N,4-N-bis[2-(octylsulfanylmethyl)phenyl]benzene-1,4-diamine
CID 22761504
1-ethenyl-2-methylbenzene;heptane
CID 173354339
(2-ethenylphenyl)methyl-dimethyl-octadecylazanium chloride
CID 18541931
1-ethenyl-3-(hexylsulfanylmethyl)benzene
CID 89419338
1,2-bis(ethenyl)-3-octadecylbenzene
CID 18628258
1,2-bis(ethenyl)benzene;1-ethenyl-2-ethylbenzene
CID 18622340
1-ethenyl-2-[5-(2-ethenylphenyl)pentyl]benzene
CID 22572053

Frequently Asked Questions

What is the IUPAC name of 1-(dodecylsulfanylmethyl)-2-ethenylbenzene?
The IUPAC name of 1-(dodecylsulfanylmethyl)-2-ethenylbenzene (CID 70484511) is 1-(dodecylsulfanylmethyl)-2-ethenylbenzene.
What is the SMILES notation for 1-(dodecylsulfanylmethyl)-2-ethenylbenzene?
The canonical SMILES for 1-(dodecylsulfanylmethyl)-2-ethenylbenzene is C=Cc1ccccc1CSCCCCCCCCCCCC.
What is the InChIKey of 1-(dodecylsulfanylmethyl)-2-ethenylbenzene?
The InChIKey is QDQQRBUQFOAGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34S/c1-3-5-6-7-8-9-10-11-12-15-18-22-19-21-17-14-13-16-20(21)4-2/h4,13-14,16-17H,2-3,5-12,15,18-19H2,1H3.
What are the key properties of 1-(dodecylsulfanylmethyl)-2-ethenylbenzene?
1-(dodecylsulfanylmethyl)-2-ethenylbenzene has a molecular weight of 318.57 g/mol, XLogP of 7.48, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dodecylsulfanylmethyl)-2-ethenylbenzene is sourced from PubChem (CID 70484511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).