[[(Z)-octadec-9-enoxy]-phenylsulfanylmethyl]sulfanylbenzene

C31H46OS2 — CID 135005972

IUPAC[[(Z)-octadec-9-enoxy]-phenylsulfanylmethyl]sulfanylbenzene
SMILESCCCCCCCC/C=C\CCCCCCCCOC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C31H46OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-32-31(33-29-24-19-17-20-25-29)34-30-26-21-18-22-27-30/h9-10,17-22,24-27,31H,2-8,11-16,23,28H2,1H3/b10-9-
InChIKeyGTKXWPDANKWNSS-KTKRTIGZSA-N
MW498.84 g/mol
LogP10.91
Rot. Bonds21

About [[(Z)-octadec-9-enoxy]-phenylsulfanylmethyl]sulfanylbenzene

[[(Z)-octadec-9-enoxy]-phenylsulfanylmethyl]sulfanylbenzene (PubChem CID 135005972) has the molecular formula C31H46OS2 and a molecular weight of 498.84 g/mol. Its IUPAC name is [[(Z)-octadec-9-enoxy]-phenylsulfanylmethyl]sulfanylbenzene.

Molecular Properties

Compound Name[[(Z)-octadec-9-enoxy]-phenylsulfanylmethyl]sulfanylbenzene
PubChem CID135005972
Molecular FormulaC31H46OS2
Molecular Weight498.84 g/mol
Exact Mass498.30
IUPAC Name[[(Z)-octadec-9-enoxy]-phenylsulfanylmethyl]sulfanylbenzene
SMILESCCCCCCCC/C=C\CCCCCCCCOC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C31H46OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-32-31(33-29-24-19-17-20-25-29)34-30-26-21-18-22-27-30/h9-10,17-22,24-27,31H,2-8,11-16,23,28H2,1H3/b10-9-
InChIKeyGTKXWPDANKWNSS-KTKRTIGZSA-N
XLogP10.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.84
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-Bis(phenylsulfanyl)octan-2-ol
CID 12499757
[(1-Methoxynonyl)sulfanyl]benzene
CID 9993101
[Methoxy(phenylsulfanyl)methyl]sulfanylbenzene
CID 11139937
1,1-Bis(phenylsulfanyl)undecan-3-ol
CID 10691720
4-[Bis(phenylsulfanyl)methoxy]butylbenzene
CID 11245986
[3-Methylbut-3-enoxy(phenylsulfanyl)methyl]sulfanylbenzene
CID 11483926
2-[Bis(phenylsulfanyl)methoxy]ethyl-trimethylsilane
CID 11739547
2-Methoxy-1,3-bis(phenylsulfanyl)-propane
CID 12836419
[(1-Methoxypentadecyl)sulfanyl]benzene
CID 13215949
(4-Ethoxy-1-phenylsulfanylbuta-1,3-dien-2-yl)sulfanylbenzene
CID 72751749
(R)-(2-Methoxyoctyl)(phenyl)sulfane
CID 85090303
((5S,6R)-6-Methoxydecan-5-yl)(phenyl)sulfane
CID 85090306

Frequently Asked Questions

What is the IUPAC name of [[(Z)-octadec-9-enoxy]-phenylsulfanylmethyl]sulfanylbenzene?
The IUPAC name of [[(Z)-octadec-9-enoxy]-phenylsulfanylmethyl]sulfanylbenzene (CID 135005972) is [[(Z)-octadec-9-enoxy]-phenylsulfanylmethyl]sulfanylbenzene.
What is the SMILES notation for [[(Z)-octadec-9-enoxy]-phenylsulfanylmethyl]sulfanylbenzene?
The canonical SMILES for [[(Z)-octadec-9-enoxy]-phenylsulfanylmethyl]sulfanylbenzene is CCCCCCCC/C=C\CCCCCCCCOC(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of [[(Z)-octadec-9-enoxy]-phenylsulfanylmethyl]sulfanylbenzene?
The InChIKey is GTKXWPDANKWNSS-KTKRTIGZSA-N. The full InChI is InChI=1S/C31H46OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-32-31(33-29-24-19-17-20-25-29)34-30-26-21-18-22-27-30/h9-10,17-22,24-27,31H,2-8,11-16,23,28H2,1H3/b10-9-.
What are the key properties of [[(Z)-octadec-9-enoxy]-phenylsulfanylmethyl]sulfanylbenzene?
[[(Z)-octadec-9-enoxy]-phenylsulfanylmethyl]sulfanylbenzene has a molecular weight of 498.84 g/mol, XLogP of 10.91, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(Z)-octadec-9-enoxy]-phenylsulfanylmethyl]sulfanylbenzene is sourced from PubChem (CID 135005972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).