N-(4-chlorobutan-2-yl)-3-methylsulfanylpropanamide

C8H16ClNOS — CID 83187471

IUPACN-(4-chlorobutan-2-yl)-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NC(C)CCCl
InChIInChI=1S/C8H16ClNOS/c1-7(3-5-9)10-8(11)4-6-12-2/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyAYTGMASTHIUGMX-UHFFFAOYSA-N
MW209.74 g/mol
LogP1.87
Rot. Bonds6

About N-(4-chlorobutan-2-yl)-3-methylsulfanylpropanamide

N-(4-chlorobutan-2-yl)-3-methylsulfanylpropanamide (PubChem CID 83187471) has the molecular formula C8H16ClNOS and a molecular weight of 209.74 g/mol. Its IUPAC name is N-(4-chlorobutan-2-yl)-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-(4-chlorobutan-2-yl)-3-methylsulfanylpropanamide
PubChem CID83187471
Molecular FormulaC8H16ClNOS
Molecular Weight209.74 g/mol
Exact Mass209.06
IUPAC NameN-(4-chlorobutan-2-yl)-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NC(C)CCCl
InChIInChI=1S/C8H16ClNOS/c1-7(3-5-9)10-8(11)4-6-12-2/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyAYTGMASTHIUGMX-UHFFFAOYSA-N
XLogP1.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.74
LogP ≤ 51.87
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

2-(3-methylsulfanylpropanoylamino)propanoic acid
CID 43183402
(2R)-2-(3-methylsulfanylpropanoylamino)propanoic acid
CID 28777824
N-[(2R)-butan-2-yl]-3-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]sulfanylpropanamide
CID 2169384
2-(3-methylsulfanylpropanoylamino)pentanoic acid
CID 43631087
4-methyl-2-(3-methylsulfanylpropanoylamino)pentanoic acid
CID 43183366
N-(4-chlorobutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103212622
5-chloro-N-(4-hydroxybutan-2-yl)pentanamide
CID 83177024
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-methylsulfanylpropanamide
CID 77038778
ethane;N-methyl-3-methylsulfanylpropanamide
CID 143646682
5-chloro-N-heptan-2-ylpentanamide
CID 43578895
2-(tert-butylamino)-N-(4-methylsulfanylbutan-2-yl)acetamide
CID 115637118
N-(4-chlorobutan-2-yl)-2,2-dimethylpropanamide
CID 83178433

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutan-2-yl)-3-methylsulfanylpropanamide?
The IUPAC name of N-(4-chlorobutan-2-yl)-3-methylsulfanylpropanamide (CID 83187471) is N-(4-chlorobutan-2-yl)-3-methylsulfanylpropanamide.
What is the SMILES notation for N-(4-chlorobutan-2-yl)-3-methylsulfanylpropanamide?
The canonical SMILES for N-(4-chlorobutan-2-yl)-3-methylsulfanylpropanamide is CSCCC(=O)NC(C)CCCl.
What is the InChIKey of N-(4-chlorobutan-2-yl)-3-methylsulfanylpropanamide?
The InChIKey is AYTGMASTHIUGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNOS/c1-7(3-5-9)10-8(11)4-6-12-2/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of N-(4-chlorobutan-2-yl)-3-methylsulfanylpropanamide?
N-(4-chlorobutan-2-yl)-3-methylsulfanylpropanamide has a molecular weight of 209.74 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutan-2-yl)-3-methylsulfanylpropanamide is sourced from PubChem (CID 83187471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).