5-(3-bromopropyl)-2-sulfanylbenzonitrile

C10H10BrNS — CID 131169291

IUPAC5-(3-bromopropyl)-2-sulfanylbenzonitrile
SMILESN#Cc1cc(CCCBr)ccc1S
InChIInChI=1S/C10H10BrNS/c11-5-1-2-8-3-4-10(13)9(6-8)7-12/h3-4,6,13H,1-2,5H2
InChIKeyFFHVVDXEFRGLLZ-UHFFFAOYSA-N
MW256.17 g/mol
LogP3.17
Rot. Bonds3

About 5-(3-bromopropyl)-2-sulfanylbenzonitrile

5-(3-bromopropyl)-2-sulfanylbenzonitrile (PubChem CID 131169291) has the molecular formula C10H10BrNS and a molecular weight of 256.17 g/mol. Its IUPAC name is 5-(3-bromopropyl)-2-sulfanylbenzonitrile.

Molecular Properties

Compound Name5-(3-bromopropyl)-2-sulfanylbenzonitrile
PubChem CID131169291
Molecular FormulaC10H10BrNS
Molecular Weight256.17 g/mol
Exact Mass254.97
IUPAC Name5-(3-bromopropyl)-2-sulfanylbenzonitrile
SMILESN#Cc1cc(CCCBr)ccc1S
InChIInChI=1S/C10H10BrNS/c11-5-1-2-8-3-4-10(13)9(6-8)7-12/h3-4,6,13H,1-2,5H2
InChIKeyFFHVVDXEFRGLLZ-UHFFFAOYSA-N
XLogP3.17
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.17
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromopropyl)-2-sulfanylbenzonitrile?
The IUPAC name of 5-(3-bromopropyl)-2-sulfanylbenzonitrile (CID 131169291) is 5-(3-bromopropyl)-2-sulfanylbenzonitrile.
What is the SMILES notation for 5-(3-bromopropyl)-2-sulfanylbenzonitrile?
The canonical SMILES for 5-(3-bromopropyl)-2-sulfanylbenzonitrile is N#Cc1cc(CCCBr)ccc1S.
What is the InChIKey of 5-(3-bromopropyl)-2-sulfanylbenzonitrile?
The InChIKey is FFHVVDXEFRGLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNS/c11-5-1-2-8-3-4-10(13)9(6-8)7-12/h3-4,6,13H,1-2,5H2.
What are the key properties of 5-(3-bromopropyl)-2-sulfanylbenzonitrile?
5-(3-bromopropyl)-2-sulfanylbenzonitrile has a molecular weight of 256.17 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromopropyl)-2-sulfanylbenzonitrile is sourced from PubChem (CID 131169291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).