1,3-dimethyl-2-oct-1-enylsulfanylbenzene

C16H24S — CID 71416611

IUPAC1,3-dimethyl-2-oct-1-enylsulfanylbenzene
SMILESCCCCCCC=CSc1c(C)cccc1C
InChIInChI=1S/C16H24S/c1-4-5-6-7-8-9-13-17-16-14(2)11-10-12-15(16)3/h9-13H,4-8H2,1-3H3
InChIKeyHONXFFZGJNHXOC-UHFFFAOYSA-N
MW248.44 g/mol
LogP5.88
Rot. Bonds7

About 1,3-dimethyl-2-oct-1-enylsulfanylbenzene

1,3-dimethyl-2-oct-1-enylsulfanylbenzene (PubChem CID 71416611) has the molecular formula C16H24S and a molecular weight of 248.44 g/mol. Its IUPAC name is 1,3-dimethyl-2-oct-1-enylsulfanylbenzene.

Molecular Properties

Compound Name1,3-dimethyl-2-oct-1-enylsulfanylbenzene
PubChem CID71416611
Molecular FormulaC16H24S
Molecular Weight248.44 g/mol
Exact Mass248.16
IUPAC Name1,3-dimethyl-2-oct-1-enylsulfanylbenzene
SMILESCCCCCCC=CSc1c(C)cccc1C
InChIInChI=1S/C16H24S/c1-4-5-6-7-8-9-13-17-16-14(2)11-10-12-15(16)3/h9-13H,4-8H2,1-3H3
InChIKeyHONXFFZGJNHXOC-UHFFFAOYSA-N
XLogP5.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.44
LogP ≤ 55.88
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

non-1-enylsulfanylbenzene
CID 72760837
2-[(E)-hept-1-enyl]-1,3-dimethylbenzene
CID 102152874
1-methyl-2-[(E)-oct-1-enyl]benzene
CID 11989536
1-dec-1-enylsulfanyldec-1-ene
CID 174687639
1-[(E)-hept-1-enyl]-2-methylbenzene
CID 12013068
1-heptadec-1-enoxy-2-methylbenzene
CID 156783905
1-henicos-1-enoxy-2-methylbenzene
CID 156783878
(Z)-1-methylsulfanyldodec-1-ene
CID 100956908
1-methylsulfanyldodec-1-ene
CID 54454895
hexane;1,2,3-trimethylbenzene
CID 159405289
tetrakis(hexane);tris(1,2-xylene)
CID 173431292
(E)-hexacos-10-ene
CID 22172169

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-oct-1-enylsulfanylbenzene?
The IUPAC name of 1,3-dimethyl-2-oct-1-enylsulfanylbenzene (CID 71416611) is 1,3-dimethyl-2-oct-1-enylsulfanylbenzene.
What is the SMILES notation for 1,3-dimethyl-2-oct-1-enylsulfanylbenzene?
The canonical SMILES for 1,3-dimethyl-2-oct-1-enylsulfanylbenzene is CCCCCCC=CSc1c(C)cccc1C.
What is the InChIKey of 1,3-dimethyl-2-oct-1-enylsulfanylbenzene?
The InChIKey is HONXFFZGJNHXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24S/c1-4-5-6-7-8-9-13-17-16-14(2)11-10-12-15(16)3/h9-13H,4-8H2,1-3H3.
What are the key properties of 1,3-dimethyl-2-oct-1-enylsulfanylbenzene?
1,3-dimethyl-2-oct-1-enylsulfanylbenzene has a molecular weight of 248.44 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-oct-1-enylsulfanylbenzene is sourced from PubChem (CID 71416611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).