4-propan-2-yl-2-[2-(2-sulfanylethylsulfanyl)ethyl]benzonitrile

C14H19NS2 — CID 177334975

IUPAC4-propan-2-yl-2-[2-(2-sulfanylethylsulfanyl)ethyl]benzonitrile
SMILESCC(C)c1ccc(C#N)c(CCSCCS)c1
InChIInChI=1S/C14H19NS2/c1-11(2)12-3-4-14(10-15)13(9-12)5-7-17-8-6-16/h3-4,9,11,16H,5-8H2,1-2H3
InChIKeyBRMZTTZZLBDRER-UHFFFAOYSA-N
MW265.45 g/mol
LogP3.89
Rot. Bonds6

About 4-propan-2-yl-2-[2-(2-sulfanylethylsulfanyl)ethyl]benzonitrile

4-propan-2-yl-2-[2-(2-sulfanylethylsulfanyl)ethyl]benzonitrile (PubChem CID 177334975) has the molecular formula C14H19NS2 and a molecular weight of 265.45 g/mol. Its IUPAC name is 4-propan-2-yl-2-[2-(2-sulfanylethylsulfanyl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-propan-2-yl-2-[2-(2-sulfanylethylsulfanyl)ethyl]benzonitrile
PubChem CID177334975
Molecular FormulaC14H19NS2
Molecular Weight265.45 g/mol
Exact Mass265.10
IUPAC Name4-propan-2-yl-2-[2-(2-sulfanylethylsulfanyl)ethyl]benzonitrile
SMILESCC(C)c1ccc(C#N)c(CCSCCS)c1
InChIInChI=1S/C14H19NS2/c1-11(2)12-3-4-14(10-15)13(9-12)5-7-17-8-6-16/h3-4,9,11,16H,5-8H2,1-2H3
InChIKeyBRMZTTZZLBDRER-UHFFFAOYSA-N
XLogP3.89
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-propan-2-ylbenzonitrile
CID 59856292
2-fluoro-4-propan-2-ylbenzonitrile
CID 59836617
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CID 82490541
4-amino-2-(3-hydroxy-4-methylpentyl)benzonitrile
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ethane;2-methyl-5-propan-2-ylbenzonitrile
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CID 21131530
2-nitro-5-propan-2-ylbenzonitrile
CID 100963233
2-[3-[3-(2-cyanophenyl)propylsulfanyl]propyl]benzonitrile
CID 141010683
2-[2-(1-sulfanylethylamino)ethylsulfanylmethyl]benzonitrile
CID 123970035
4-methyl-2-(3-propan-2-ylphenyl)benzonitrile
CID 175665531
2-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
CID 64664051

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2-[2-(2-sulfanylethylsulfanyl)ethyl]benzonitrile?
The IUPAC name of 4-propan-2-yl-2-[2-(2-sulfanylethylsulfanyl)ethyl]benzonitrile (CID 177334975) is 4-propan-2-yl-2-[2-(2-sulfanylethylsulfanyl)ethyl]benzonitrile.
What is the SMILES notation for 4-propan-2-yl-2-[2-(2-sulfanylethylsulfanyl)ethyl]benzonitrile?
The canonical SMILES for 4-propan-2-yl-2-[2-(2-sulfanylethylsulfanyl)ethyl]benzonitrile is CC(C)c1ccc(C#N)c(CCSCCS)c1.
What is the InChIKey of 4-propan-2-yl-2-[2-(2-sulfanylethylsulfanyl)ethyl]benzonitrile?
The InChIKey is BRMZTTZZLBDRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NS2/c1-11(2)12-3-4-14(10-15)13(9-12)5-7-17-8-6-16/h3-4,9,11,16H,5-8H2,1-2H3.
What are the key properties of 4-propan-2-yl-2-[2-(2-sulfanylethylsulfanyl)ethyl]benzonitrile?
4-propan-2-yl-2-[2-(2-sulfanylethylsulfanyl)ethyl]benzonitrile has a molecular weight of 265.45 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-[2-(2-sulfanylethylsulfanyl)ethyl]benzonitrile is sourced from PubChem (CID 177334975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).