[(Z)-2-benzylsulfanyloct-1-enyl]benzene

C21H26S — CID 11358816

IUPAC[(Z)-2-benzylsulfanyloct-1-enyl]benzene
SMILESCCCCCC/C(=C/c1ccccc1)SCc1ccccc1
InChIInChI=1S/C21H26S/c1-2-3-4-11-16-21(17-19-12-7-5-8-13-19)22-18-20-14-9-6-10-15-20/h5-10,12-15,17H,2-4,11,16,18H2,1H3/b21-17-
InChIKeyBKEYMNWUYVLBFD-FXBPSFAMSA-N
MW310.51 g/mol
LogP6.93
Rot. Bonds9

About [(Z)-2-benzylsulfanyloct-1-enyl]benzene

[(Z)-2-benzylsulfanyloct-1-enyl]benzene (PubChem CID 11358816) has the molecular formula C21H26S and a molecular weight of 310.51 g/mol. Its IUPAC name is [(Z)-2-benzylsulfanyloct-1-enyl]benzene.

Molecular Properties

Compound Name[(Z)-2-benzylsulfanyloct-1-enyl]benzene
PubChem CID11358816
Molecular FormulaC21H26S
Molecular Weight310.51 g/mol
Exact Mass310.18
IUPAC Name[(Z)-2-benzylsulfanyloct-1-enyl]benzene
SMILESCCCCCC/C(=C/c1ccccc1)SCc1ccccc1
InChIInChI=1S/C21H26S/c1-2-3-4-11-16-21(17-19-12-7-5-8-13-19)22-18-20-14-9-6-10-15-20/h5-10,12-15,17H,2-4,11,16,18H2,1H3/b21-17-
InChIKeyBKEYMNWUYVLBFD-FXBPSFAMSA-N
XLogP6.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.51
LogP ≤ 56.93
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

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2-(chloromethyl)oct-1-enylbenzene
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[(Z)-2-ethoxynon-1-enyl]benzene
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CID 162387129

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-benzylsulfanyloct-1-enyl]benzene?
The IUPAC name of [(Z)-2-benzylsulfanyloct-1-enyl]benzene (CID 11358816) is [(Z)-2-benzylsulfanyloct-1-enyl]benzene.
What is the SMILES notation for [(Z)-2-benzylsulfanyloct-1-enyl]benzene?
The canonical SMILES for [(Z)-2-benzylsulfanyloct-1-enyl]benzene is CCCCCC/C(=C/c1ccccc1)SCc1ccccc1.
What is the InChIKey of [(Z)-2-benzylsulfanyloct-1-enyl]benzene?
The InChIKey is BKEYMNWUYVLBFD-FXBPSFAMSA-N. The full InChI is InChI=1S/C21H26S/c1-2-3-4-11-16-21(17-19-12-7-5-8-13-19)22-18-20-14-9-6-10-15-20/h5-10,12-15,17H,2-4,11,16,18H2,1H3/b21-17-.
What are the key properties of [(Z)-2-benzylsulfanyloct-1-enyl]benzene?
[(Z)-2-benzylsulfanyloct-1-enyl]benzene has a molecular weight of 310.51 g/mol, XLogP of 6.93, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-benzylsulfanyloct-1-enyl]benzene is sourced from PubChem (CID 11358816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).