1-phenylsulfanylbutylsulfanylbenzene

C16H18S2 — CID 10989463

IUPAC1-phenylsulfanylbutylsulfanylbenzene
SMILESCCCC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C16H18S2/c1-2-9-16(17-14-10-5-3-6-11-14)18-15-12-7-4-8-13-15/h3-8,10-13,16H,2,9H2,1H3
InChIKeyNATXDJXEIIDDHS-UHFFFAOYSA-N
MW274.45 g/mol
LogP5.70
Rot. Bonds6

About 1-phenylsulfanylbutylsulfanylbenzene

1-phenylsulfanylbutylsulfanylbenzene (PubChem CID 10989463) has the molecular formula C16H18S2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 1-phenylsulfanylbutylsulfanylbenzene.

Molecular Properties

Compound Name1-phenylsulfanylbutylsulfanylbenzene
PubChem CID10989463
Molecular FormulaC16H18S2
Molecular Weight274.45 g/mol
Exact Mass274.08
IUPAC Name1-phenylsulfanylbutylsulfanylbenzene
SMILESCCCC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C16H18S2/c1-2-9-16(17-14-10-5-3-6-11-14)18-15-12-7-4-8-13-15/h3-8,10-13,16H,2,9H2,1H3
InChIKeyNATXDJXEIIDDHS-UHFFFAOYSA-N
XLogP5.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.45
LogP ≤ 55.70
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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Related Compounds

Diphenyl sulfide
CID 8766
Benzene, 1,1'-(1,2-ethanediylbis(thio))bis-
CID 69317
Phenyl Vinyl Sulfide
CID 74572
(Ethylthio)benzene
CID 12144
Phenyl propyl sulfide
CID 13407
Cyclopropyl phenyl sulfide
CID 123348
1,1'-(Methylenebis(thio))bis(benzene)
CID 77097
Alpha,alpha-bis(phenylthio)toluene
CID 608010
S-Allylthiobenzene
CID 79180
4,4'-Thiobisbenzenethiol
CID 619483
Benzene, (butylthio)-
CID 136905
Prenylphenyl sulfide
CID 329234

Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanylbutylsulfanylbenzene?
The IUPAC name of 1-phenylsulfanylbutylsulfanylbenzene (CID 10989463) is 1-phenylsulfanylbutylsulfanylbenzene.
What is the SMILES notation for 1-phenylsulfanylbutylsulfanylbenzene?
The canonical SMILES for 1-phenylsulfanylbutylsulfanylbenzene is CCCC(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 1-phenylsulfanylbutylsulfanylbenzene?
The InChIKey is NATXDJXEIIDDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18S2/c1-2-9-16(17-14-10-5-3-6-11-14)18-15-12-7-4-8-13-15/h3-8,10-13,16H,2,9H2,1H3.
What are the key properties of 1-phenylsulfanylbutylsulfanylbenzene?
1-phenylsulfanylbutylsulfanylbenzene has a molecular weight of 274.45 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanylbutylsulfanylbenzene is sourced from PubChem (CID 10989463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).