(2-ethyl-1-phenylsulfanylhexyl)sulfanylbenzene

C20H26S2 — CID 11002050

IUPAC(2-ethyl-1-phenylsulfanylhexyl)sulfanylbenzene
SMILESCCCCC(CC)C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C20H26S2/c1-3-5-12-17(4-2)20(21-18-13-8-6-9-14-18)22-19-15-10-7-11-16-19/h6-11,13-17,20H,3-5,12H2,1-2H3
InChIKeyURDHYJIGZYMEEE-UHFFFAOYSA-N
MW330.56 g/mol
LogP7.11
Rot. Bonds9

About (2-ethyl-1-phenylsulfanylhexyl)sulfanylbenzene

(2-ethyl-1-phenylsulfanylhexyl)sulfanylbenzene (PubChem CID 11002050) has the molecular formula C20H26S2 and a molecular weight of 330.56 g/mol. Its IUPAC name is (2-ethyl-1-phenylsulfanylhexyl)sulfanylbenzene.

Molecular Properties

Compound Name(2-ethyl-1-phenylsulfanylhexyl)sulfanylbenzene
PubChem CID11002050
Molecular FormulaC20H26S2
Molecular Weight330.56 g/mol
Exact Mass330.15
IUPAC Name(2-ethyl-1-phenylsulfanylhexyl)sulfanylbenzene
SMILESCCCCC(CC)C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C20H26S2/c1-3-5-12-17(4-2)20(21-18-13-8-6-9-14-18)22-19-15-10-7-11-16-19/h6-11,13-17,20H,3-5,12H2,1-2H3
InChIKeyURDHYJIGZYMEEE-UHFFFAOYSA-N
XLogP7.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.56
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1-phenylsulfanylhexyl)sulfanylbenzene?
The IUPAC name of (2-ethyl-1-phenylsulfanylhexyl)sulfanylbenzene (CID 11002050) is (2-ethyl-1-phenylsulfanylhexyl)sulfanylbenzene.
What is the SMILES notation for (2-ethyl-1-phenylsulfanylhexyl)sulfanylbenzene?
The canonical SMILES for (2-ethyl-1-phenylsulfanylhexyl)sulfanylbenzene is CCCCC(CC)C(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of (2-ethyl-1-phenylsulfanylhexyl)sulfanylbenzene?
The InChIKey is URDHYJIGZYMEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26S2/c1-3-5-12-17(4-2)20(21-18-13-8-6-9-14-18)22-19-15-10-7-11-16-19/h6-11,13-17,20H,3-5,12H2,1-2H3.
What are the key properties of (2-ethyl-1-phenylsulfanylhexyl)sulfanylbenzene?
(2-ethyl-1-phenylsulfanylhexyl)sulfanylbenzene has a molecular weight of 330.56 g/mol, XLogP of 7.11, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1-phenylsulfanylhexyl)sulfanylbenzene is sourced from PubChem (CID 11002050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).