[nitroso(phenylsulfanyl)methyl]sulfanylbenzene

C13H11NOS2 — CID 123291759

IUPAC[nitroso(phenylsulfanyl)methyl]sulfanylbenzene
SMILESO=NC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C13H11NOS2/c15-14-13(16-11-7-3-1-4-8-11)17-12-9-5-2-6-10-12/h1-10,13H
InChIKeyXKBHAKDJNAOHFN-UHFFFAOYSA-N
MW261.37 g/mol
LogP4.62
Rot. Bonds5

About [nitroso(phenylsulfanyl)methyl]sulfanylbenzene

[nitroso(phenylsulfanyl)methyl]sulfanylbenzene (PubChem CID 123291759) has the molecular formula C13H11NOS2 and a molecular weight of 261.37 g/mol. Its IUPAC name is [nitroso(phenylsulfanyl)methyl]sulfanylbenzene.

Molecular Properties

Compound Name[nitroso(phenylsulfanyl)methyl]sulfanylbenzene
PubChem CID123291759
Molecular FormulaC13H11NOS2
Molecular Weight261.37 g/mol
Exact Mass261.03
IUPAC Name[nitroso(phenylsulfanyl)methyl]sulfanylbenzene
SMILESO=NC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C13H11NOS2/c15-14-13(16-11-7-3-1-4-8-11)17-12-9-5-2-6-10-12/h1-10,13H
InChIKeyXKBHAKDJNAOHFN-UHFFFAOYSA-N
XLogP4.62
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxy-2-phenylsulfanylacetic acid
CID 69088951
[phenylsulfanyl(phosphono)methyl]phosphonic acid
CID 13305339
[[phenyl(phenylsulfanyl)methyl]sulfonyl-phenylsulfanylmethyl]benzene
CID 57348808
5-phenylsulfanylhexan-3-one
CID 11275800
1,1,1,3,3,3-hexafluoropropan-2-ylsulfanylbenzene
CID 12567444
[chloro(phenyl)methyl]sulfanylbenzene
CID 12914700
phenyl(phenylsulfanyl)methanethiol
CID 54438170
(2S)-2-phenyl-2-phenylsulfanylacetate
CID 7345805
(2S)-2-phenylsulfanylpropanoate
CID 7127744
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299
dimethoxymethylsulfanylbenzene;ethane
CID 90710685
1-fluoropropan-2-ylsulfanylbenzene
CID 15563457

Frequently Asked Questions

What is the IUPAC name of [nitroso(phenylsulfanyl)methyl]sulfanylbenzene?
The IUPAC name of [nitroso(phenylsulfanyl)methyl]sulfanylbenzene (CID 123291759) is [nitroso(phenylsulfanyl)methyl]sulfanylbenzene.
What is the SMILES notation for [nitroso(phenylsulfanyl)methyl]sulfanylbenzene?
The canonical SMILES for [nitroso(phenylsulfanyl)methyl]sulfanylbenzene is O=NC(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of [nitroso(phenylsulfanyl)methyl]sulfanylbenzene?
The InChIKey is XKBHAKDJNAOHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NOS2/c15-14-13(16-11-7-3-1-4-8-11)17-12-9-5-2-6-10-12/h1-10,13H.
What are the key properties of [nitroso(phenylsulfanyl)methyl]sulfanylbenzene?
[nitroso(phenylsulfanyl)methyl]sulfanylbenzene has a molecular weight of 261.37 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [nitroso(phenylsulfanyl)methyl]sulfanylbenzene is sourced from PubChem (CID 123291759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).