2-chloro-N-(2-methylpropyl)-5-methylsulfanylbenzamide

C12H16ClNOS — CID 894750

IUPAC2-chloro-N-(2-methylpropyl)-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NCC(C)C)c1
InChIInChI=1S/C12H16ClNOS/c1-8(2)7-14-12(15)10-6-9(16-3)4-5-11(10)13/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyBBHDOZRFDVQTRH-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.45
Rot. Bonds4

About 2-chloro-N-(2-methylpropyl)-5-methylsulfanylbenzamide

2-chloro-N-(2-methylpropyl)-5-methylsulfanylbenzamide (PubChem CID 894750) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is 2-chloro-N-(2-methylpropyl)-5-methylsulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(2-methylpropyl)-5-methylsulfanylbenzamide
PubChem CID894750
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC Name2-chloro-N-(2-methylpropyl)-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NCC(C)C)c1
InChIInChI=1S/C12H16ClNOS/c1-8(2)7-14-12(15)10-6-9(16-3)4-5-11(10)13/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyBBHDOZRFDVQTRH-UHFFFAOYSA-N
XLogP3.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methylpropyl)-5-methylsulfanylbenzamide?
The IUPAC name of 2-chloro-N-(2-methylpropyl)-5-methylsulfanylbenzamide (CID 894750) is 2-chloro-N-(2-methylpropyl)-5-methylsulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-(2-methylpropyl)-5-methylsulfanylbenzamide?
The canonical SMILES for 2-chloro-N-(2-methylpropyl)-5-methylsulfanylbenzamide is CSc1ccc(Cl)c(C(=O)NCC(C)C)c1.
What is the InChIKey of 2-chloro-N-(2-methylpropyl)-5-methylsulfanylbenzamide?
The InChIKey is BBHDOZRFDVQTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c1-8(2)7-14-12(15)10-6-9(16-3)4-5-11(10)13/h4-6,8H,7H2,1-3H3,(H,14,15).
What are the key properties of 2-chloro-N-(2-methylpropyl)-5-methylsulfanylbenzamide?
2-chloro-N-(2-methylpropyl)-5-methylsulfanylbenzamide has a molecular weight of 257.79 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methylpropyl)-5-methylsulfanylbenzamide is sourced from PubChem (CID 894750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).