3-(disulfanylmethyl)benzonitrile

C8H7NS2 — CID 129166878

IUPAC3-(disulfanylmethyl)benzonitrile
SMILESN#Cc1cccc(CSS)c1
InChIInChI=1S/C8H7NS2/c9-5-7-2-1-3-8(4-7)6-11-10/h1-4,10H,6H2
InChIKeyRTIUSQFOWNAQPV-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.64
Rot. Bonds2

About 3-(disulfanylmethyl)benzonitrile

3-(disulfanylmethyl)benzonitrile (PubChem CID 129166878) has the molecular formula C8H7NS2 and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-(disulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(disulfanylmethyl)benzonitrile
PubChem CID129166878
Molecular FormulaC8H7NS2
Molecular Weight181.28 g/mol
Exact Mass181.00
IUPAC Name3-(disulfanylmethyl)benzonitrile
SMILESN#Cc1cccc(CSS)c1
InChIInChI=1S/C8H7NS2/c9-5-7-2-1-3-8(4-7)6-11-10/h1-4,10H,6H2
InChIKeyRTIUSQFOWNAQPV-UHFFFAOYSA-N
XLogP2.64
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(phosphanylmethyl)benzonitrile
CID 143041927
3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile
CID 28548098
[amino-[(3-cyanophenyl)methylsulfanyl]methylidene]azanium bromide
CID 2803477
3-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 24697197
3-[amino(dideuterio)methyl]benzonitrile
CID 175940436
zinc 3-(bromomethyl)benzonitrile
CID 18999076
3-(3-methylbutylsulfanylmethyl)benzonitrile
CID 82178223
3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile
CID 82178012
3-(pyridin-2-ylsulfanylmethyl)benzonitrile
CID 2819343
3-(2-hydroxyethyl)benzonitrile
CID 14926727
3-propylbenzonitrile
CID 18415311
2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 40552199

Frequently Asked Questions

What is the IUPAC name of 3-(disulfanylmethyl)benzonitrile?
The IUPAC name of 3-(disulfanylmethyl)benzonitrile (CID 129166878) is 3-(disulfanylmethyl)benzonitrile.
What is the SMILES notation for 3-(disulfanylmethyl)benzonitrile?
The canonical SMILES for 3-(disulfanylmethyl)benzonitrile is N#Cc1cccc(CSS)c1.
What is the InChIKey of 3-(disulfanylmethyl)benzonitrile?
The InChIKey is RTIUSQFOWNAQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS2/c9-5-7-2-1-3-8(4-7)6-11-10/h1-4,10H,6H2.
What are the key properties of 3-(disulfanylmethyl)benzonitrile?
3-(disulfanylmethyl)benzonitrile has a molecular weight of 181.28 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(disulfanylmethyl)benzonitrile is sourced from PubChem (CID 129166878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).