5-(disulfanyl)-2-propan-2-yloxybenzonitrile

C10H11NOS2 — CID 123603788

IUPAC5-(disulfanyl)-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(SS)cc1C#N
InChIInChI=1S/C10H11NOS2/c1-7(2)12-10-4-3-9(14-13)5-8(10)6-11/h3-5,7,13H,1-2H3
InChIKeyKKHGNBLWIZIFTM-UHFFFAOYSA-N
MW225.34 g/mol
LogP3.28
Rot. Bonds3

About 5-(disulfanyl)-2-propan-2-yloxybenzonitrile

5-(disulfanyl)-2-propan-2-yloxybenzonitrile (PubChem CID 123603788) has the molecular formula C10H11NOS2 and a molecular weight of 225.34 g/mol. Its IUPAC name is 5-(disulfanyl)-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-(disulfanyl)-2-propan-2-yloxybenzonitrile
PubChem CID123603788
Molecular FormulaC10H11NOS2
Molecular Weight225.34 g/mol
Exact Mass225.03
IUPAC Name5-(disulfanyl)-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(SS)cc1C#N
InChIInChI=1S/C10H11NOS2/c1-7(2)12-10-4-3-9(14-13)5-8(10)6-11/h3-5,7,13H,1-2H3
InChIKeyKKHGNBLWIZIFTM-UHFFFAOYSA-N
XLogP3.28
TPSA33.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-di(propan-2-yloxy)benzene-1,2-dicarbonitrile
CID 141478282
5-(4-chlorophenyl)-2-propan-2-yloxybenzonitrile
CID 175684056
(3-cyano-4-propan-2-yloxyphenoxy)boronic acid
CID 142790559
N-(3-cyano-4-propan-2-yloxyphenyl)formamide
CID 169157316
4-amino-2-propan-2-yloxybenzonitrile
CID 131557509
5-(3-fluorophenyl)-2-propan-2-yloxybenzonitrile
CID 175684040
5-(3-chlorophenyl)-2-propan-2-yloxybenzonitrile
CID 175684041
5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile
CID 148962938
5-(5-bromothiophen-2-yl)-2-propan-2-yloxybenzonitrile
CID 58367148
5-(2,4-dimethylphenyl)-2-propan-2-yloxybenzonitrile
CID 175684018
5-(3-chloro-2-fluorophenyl)-2-propan-2-yloxybenzonitrile
CID 175684025
5-bromo-2-propan-2-yloxybenzonitrile;(3-cyano-4-propan-2-yloxyphenyl)boronic acid
CID 159884898

Frequently Asked Questions

What is the IUPAC name of 5-(disulfanyl)-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-(disulfanyl)-2-propan-2-yloxybenzonitrile (CID 123603788) is 5-(disulfanyl)-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-(disulfanyl)-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-(disulfanyl)-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(SS)cc1C#N.
What is the InChIKey of 5-(disulfanyl)-2-propan-2-yloxybenzonitrile?
The InChIKey is KKHGNBLWIZIFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS2/c1-7(2)12-10-4-3-9(14-13)5-8(10)6-11/h3-5,7,13H,1-2H3.
What are the key properties of 5-(disulfanyl)-2-propan-2-yloxybenzonitrile?
5-(disulfanyl)-2-propan-2-yloxybenzonitrile has a molecular weight of 225.34 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(disulfanyl)-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 123603788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).