(5-methoxy-1-phenylsulfanylpentyl)sulfanylbenzene

C18H22OS2 — CID 102321869

IUPAC(5-methoxy-1-phenylsulfanylpentyl)sulfanylbenzene
SMILESCOCCCCC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C18H22OS2/c1-19-15-9-8-14-18(20-16-10-4-2-5-11-16)21-17-12-6-3-7-13-17/h2-7,10-13,18H,8-9,14-15H2,1H3
InChIKeyMTAXERRATJABQF-UHFFFAOYSA-N
MW318.51 g/mol
LogP5.71
Rot. Bonds9

About (5-methoxy-1-phenylsulfanylpentyl)sulfanylbenzene

(5-methoxy-1-phenylsulfanylpentyl)sulfanylbenzene (PubChem CID 102321869) has the molecular formula C18H22OS2 and a molecular weight of 318.51 g/mol. Its IUPAC name is (5-methoxy-1-phenylsulfanylpentyl)sulfanylbenzene.

Molecular Properties

Compound Name(5-methoxy-1-phenylsulfanylpentyl)sulfanylbenzene
PubChem CID102321869
Molecular FormulaC18H22OS2
Molecular Weight318.51 g/mol
Exact Mass318.11
IUPAC Name(5-methoxy-1-phenylsulfanylpentyl)sulfanylbenzene
SMILESCOCCCCC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C18H22OS2/c1-19-15-9-8-14-18(20-16-10-4-2-5-11-16)21-17-12-6-3-7-13-17/h2-7,10-13,18H,8-9,14-15H2,1H3
InChIKeyMTAXERRATJABQF-UHFFFAOYSA-N
XLogP5.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.51
LogP ≤ 55.71
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'}

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Frequently Asked Questions

What is the IUPAC name of (5-methoxy-1-phenylsulfanylpentyl)sulfanylbenzene?
The IUPAC name of (5-methoxy-1-phenylsulfanylpentyl)sulfanylbenzene (CID 102321869) is (5-methoxy-1-phenylsulfanylpentyl)sulfanylbenzene.
What is the SMILES notation for (5-methoxy-1-phenylsulfanylpentyl)sulfanylbenzene?
The canonical SMILES for (5-methoxy-1-phenylsulfanylpentyl)sulfanylbenzene is COCCCCC(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of (5-methoxy-1-phenylsulfanylpentyl)sulfanylbenzene?
The InChIKey is MTAXERRATJABQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22OS2/c1-19-15-9-8-14-18(20-16-10-4-2-5-11-16)21-17-12-6-3-7-13-17/h2-7,10-13,18H,8-9,14-15H2,1H3.
What are the key properties of (5-methoxy-1-phenylsulfanylpentyl)sulfanylbenzene?
(5-methoxy-1-phenylsulfanylpentyl)sulfanylbenzene has a molecular weight of 318.51 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-1-phenylsulfanylpentyl)sulfanylbenzene is sourced from PubChem (CID 102321869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).