N-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylbenzamide

C15H20BrNOS — CID 114313986

IUPACN-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NC1(CBr)CCCCC1
InChIInChI=1S/C15H20BrNOS/c1-19-13-8-4-3-7-12(13)14(18)17-15(11-16)9-5-2-6-10-15/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,17,18)
InChIKeySEQRPHZFFVFAAB-UHFFFAOYSA-N
MW342.30 g/mol
LogP4.24
Rot. Bonds4

About N-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylbenzamide

N-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylbenzamide (PubChem CID 114313986) has the molecular formula C15H20BrNOS and a molecular weight of 342.30 g/mol. Its IUPAC name is N-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylbenzamide
PubChem CID114313986
Molecular FormulaC15H20BrNOS
Molecular Weight342.30 g/mol
Exact Mass341.04
IUPAC NameN-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NC1(CBr)CCCCC1
InChIInChI=1S/C15H20BrNOS/c1-19-13-8-4-3-7-12(13)14(18)17-15(11-16)9-5-2-6-10-15/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,17,18)
InChIKeySEQRPHZFFVFAAB-UHFFFAOYSA-N
XLogP4.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(aminomethyl)cyclopentyl]-2-methylsulfanylbenzamide
CID 79217970
3-bromo-N-[1-(bromomethyl)cyclopentyl]-2-methylbenzamide
CID 113274839
N-[1-(bromomethyl)cyclohexyl]-1-benzothiophene-3-carboxamide
CID 114314247
N-[1-(bromomethyl)cyclohexyl]quinoline-8-carboxamide
CID 114314027
N-[1-(bromomethyl)cyclopentyl]-2,4-dimethylbenzamide
CID 114311355
N-[1-(bromomethyl)cyclopentyl]-5-chloro-2-methylbenzamide
CID 82890509
N-[1-(bromomethyl)cyclopentyl]-2,5-dichlorobenzamide
CID 114311325
N-[1-(hydroxymethyl)cyclohexyl]-2-(propan-2-ylamino)benzamide
CID 63108494
4-bromo-N-[1-(bromomethyl)cyclohexyl]-2-chlorobenzamide
CID 113275517
N-[1-(bromomethyl)cyclopentyl]-4-hydroxybenzamide
CID 114311351
2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide
CID 106304763
N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-2-methylsulfanylbenzamide
CID 11537937

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylbenzamide?
The IUPAC name of N-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylbenzamide (CID 114313986) is N-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)NC1(CBr)CCCCC1.
What is the InChIKey of N-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylbenzamide?
The InChIKey is SEQRPHZFFVFAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNOS/c1-19-13-8-4-3-7-12(13)14(18)17-15(11-16)9-5-2-6-10-15/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,17,18).
What are the key properties of N-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylbenzamide?
N-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylbenzamide has a molecular weight of 342.30 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 114313986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).