3-(3-methylbutylsulfanylmethyl)benzonitrile

C13H17NS — CID 82178223

IUPAC3-(3-methylbutylsulfanylmethyl)benzonitrile
SMILESCC(C)CCSCc1cccc(C#N)c1
InChIInChI=1S/C13H17NS/c1-11(2)6-7-15-10-13-5-3-4-12(8-13)9-14/h3-5,8,11H,6-7,10H2,1-2H3
InChIKeyBSZOFHGVHXDDTK-UHFFFAOYSA-N
MW219.35 g/mol
LogP3.84
Rot. Bonds5

About 3-(3-methylbutylsulfanylmethyl)benzonitrile

3-(3-methylbutylsulfanylmethyl)benzonitrile (PubChem CID 82178223) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 3-(3-methylbutylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(3-methylbutylsulfanylmethyl)benzonitrile
PubChem CID82178223
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name3-(3-methylbutylsulfanylmethyl)benzonitrile
SMILESCC(C)CCSCc1cccc(C#N)c1
InChIInChI=1S/C13H17NS/c1-11(2)6-7-15-10-13-5-3-4-12(8-13)9-14/h3-5,8,11H,6-7,10H2,1-2H3
InChIKeyBSZOFHGVHXDDTK-UHFFFAOYSA-N
XLogP3.84
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminobutylsulfanylmethyl)benzonitrile
CID 66233503
3-fluoro-5-(3-methylbutylsulfanylmethyl)benzonitrile
CID 107749556
3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile
CID 82178012
3-(2-methylpropyl)benzonitrile
CID 19024755
N-[(2R)-butan-2-yl]-2-[(3-cyanophenyl)methylsulfanyl]acetamide
CID 8964705
1,4-bis(3-methylbutylsulfanylmethyl)benzene
CID 10686441
3-(3-methylpentyl)benzonitrile
CID 57198276
3-(disulfanylmethyl)benzonitrile
CID 129166878
3-(2-methylbutyl)benzonitrile
CID 56618618
3-(3-oxobutan-2-ylsulfanylmethyl)benzonitrile
CID 82178335
3-[2-(4-aminophenoxy)ethylsulfanylmethyl]benzonitrile
CID 82182994
6-[(3-cyanophenyl)methylsulfanyl]hexanoic acid
CID 117098055

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutylsulfanylmethyl)benzonitrile?
The IUPAC name of 3-(3-methylbutylsulfanylmethyl)benzonitrile (CID 82178223) is 3-(3-methylbutylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 3-(3-methylbutylsulfanylmethyl)benzonitrile?
The canonical SMILES for 3-(3-methylbutylsulfanylmethyl)benzonitrile is CC(C)CCSCc1cccc(C#N)c1.
What is the InChIKey of 3-(3-methylbutylsulfanylmethyl)benzonitrile?
The InChIKey is BSZOFHGVHXDDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-11(2)6-7-15-10-13-5-3-4-12(8-13)9-14/h3-5,8,11H,6-7,10H2,1-2H3.
What are the key properties of 3-(3-methylbutylsulfanylmethyl)benzonitrile?
3-(3-methylbutylsulfanylmethyl)benzonitrile has a molecular weight of 219.35 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 82178223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).