N-(1-bicyclo[2.2.1]heptanyl)-2-sulfanylbenzamide

C14H17NOS — CID 90825858

IUPACN-(1-bicyclo[2.2.1]heptanyl)-2-sulfanylbenzamide
SMILESO=C(NC12CCC(CC1)C2)c1ccccc1S
InChIInChI=1S/C14H17NOS/c16-13(11-3-1-2-4-12(11)17)15-14-7-5-10(9-14)6-8-14/h1-4,10,17H,5-9H2,(H,15,16)
InChIKeyZZKIUYOJHAXOBW-UHFFFAOYSA-N
MW247.36 g/mol
LogP3.04
Rot. Bonds2

About N-(1-bicyclo[2.2.1]heptanyl)-2-sulfanylbenzamide

N-(1-bicyclo[2.2.1]heptanyl)-2-sulfanylbenzamide (PubChem CID 90825858) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is N-(1-bicyclo[2.2.1]heptanyl)-2-sulfanylbenzamide.

Molecular Properties

Compound NameN-(1-bicyclo[2.2.1]heptanyl)-2-sulfanylbenzamide
PubChem CID90825858
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC NameN-(1-bicyclo[2.2.1]heptanyl)-2-sulfanylbenzamide
SMILESO=C(NC12CCC(CC1)C2)c1ccccc1S
InChIInChI=1S/C14H17NOS/c16-13(11-3-1-2-4-12(11)17)15-14-7-5-10(9-14)6-8-14/h1-4,10,17H,5-9H2,(H,15,16)
InChIKeyZZKIUYOJHAXOBW-UHFFFAOYSA-N
XLogP3.04
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-bicyclo[2.2.1]heptanyl)-2-sulfanylbenzamide?
The IUPAC name of N-(1-bicyclo[2.2.1]heptanyl)-2-sulfanylbenzamide (CID 90825858) is N-(1-bicyclo[2.2.1]heptanyl)-2-sulfanylbenzamide.
What is the SMILES notation for N-(1-bicyclo[2.2.1]heptanyl)-2-sulfanylbenzamide?
The canonical SMILES for N-(1-bicyclo[2.2.1]heptanyl)-2-sulfanylbenzamide is O=C(NC12CCC(CC1)C2)c1ccccc1S.
What is the InChIKey of N-(1-bicyclo[2.2.1]heptanyl)-2-sulfanylbenzamide?
The InChIKey is ZZKIUYOJHAXOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c16-13(11-3-1-2-4-12(11)17)15-14-7-5-10(9-14)6-8-14/h1-4,10,17H,5-9H2,(H,15,16).
What are the key properties of N-(1-bicyclo[2.2.1]heptanyl)-2-sulfanylbenzamide?
N-(1-bicyclo[2.2.1]heptanyl)-2-sulfanylbenzamide has a molecular weight of 247.36 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bicyclo[2.2.1]heptanyl)-2-sulfanylbenzamide is sourced from PubChem (CID 90825858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).