1-(2-octylsulfanylethyl)naphthalene

C20H28S — CID 118389705

IUPAC1-(2-octylsulfanylethyl)naphthalene
SMILESCCCCCCCCSCCc1cccc2ccccc12
InChIInChI=1S/C20H28S/c1-2-3-4-5-6-9-16-21-17-15-19-13-10-12-18-11-7-8-14-20(18)19/h7-8,10-14H,2-6,9,15-17H2,1H3
InChIKeyDISUISUOCSEJNN-UHFFFAOYSA-N
MW300.51 g/mol
LogP6.48
Rot. Bonds10

About 1-(2-octylsulfanylethyl)naphthalene

1-(2-octylsulfanylethyl)naphthalene (PubChem CID 118389705) has the molecular formula C20H28S and a molecular weight of 300.51 g/mol. Its IUPAC name is 1-(2-octylsulfanylethyl)naphthalene.

Molecular Properties

Compound Name1-(2-octylsulfanylethyl)naphthalene
PubChem CID118389705
Molecular FormulaC20H28S
Molecular Weight300.51 g/mol
Exact Mass300.19
IUPAC Name1-(2-octylsulfanylethyl)naphthalene
SMILESCCCCCCCCSCCc1cccc2ccccc12
InChIInChI=1S/C20H28S/c1-2-3-4-5-6-9-16-21-17-15-19-13-10-12-18-11-7-8-14-20(18)19/h7-8,10-14H,2-6,9,15-17H2,1H3
InChIKeyDISUISUOCSEJNN-UHFFFAOYSA-N
XLogP6.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.51
LogP ≤ 56.48
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

ethane;1-(2-octylsulfanylethyl)naphthalene
CID 144939403
1-tetradecylnaphthalene
CID 14402128
potassium;hydride;1-octylnaphthalene
CID 173443599
1-butylnaphthalene;ethane
CID 142087052
azane;1-butylnaphthalene;methane
CID 174691035
1-[(E)-icos-9-enyl]naphthalene
CID 101307696
1-nonylnaphthalene;sulfuric acid
CID 154996092
1-[(E)-henicos-4-enyl]naphthalene
CID 101307724
1-[(E)-heptadec-3-enyl]naphthalene
CID 101307582
1-nonylnaphthalene;sulfuric acid
CID 172712573
1-[(E)-heptadec-10-enyl]naphthalene
CID 101307596
1-[(E)-docos-3-enyl]naphthalene
CID 101307762

Frequently Asked Questions

What is the IUPAC name of 1-(2-octylsulfanylethyl)naphthalene?
The IUPAC name of 1-(2-octylsulfanylethyl)naphthalene (CID 118389705) is 1-(2-octylsulfanylethyl)naphthalene.
What is the SMILES notation for 1-(2-octylsulfanylethyl)naphthalene?
The canonical SMILES for 1-(2-octylsulfanylethyl)naphthalene is CCCCCCCCSCCc1cccc2ccccc12.
What is the InChIKey of 1-(2-octylsulfanylethyl)naphthalene?
The InChIKey is DISUISUOCSEJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28S/c1-2-3-4-5-6-9-16-21-17-15-19-13-10-12-18-11-7-8-14-20(18)19/h7-8,10-14H,2-6,9,15-17H2,1H3.
What are the key properties of 1-(2-octylsulfanylethyl)naphthalene?
1-(2-octylsulfanylethyl)naphthalene has a molecular weight of 300.51 g/mol, XLogP of 6.48, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-octylsulfanylethyl)naphthalene is sourced from PubChem (CID 118389705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).