2-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide

C12H16ClNOS — CID 43698352

IUPAC2-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide
SMILESCSc1ccc(C(C)NC(=O)C(C)Cl)cc1
InChIInChI=1S/C12H16ClNOS/c1-8(13)12(15)14-9(2)10-4-6-11(16-3)7-5-10/h4-9H,1-3H3,(H,14,15)
InChIKeySKHMQVIARBAVIW-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.21
Rot. Bonds4

About 2-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide

2-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide (PubChem CID 43698352) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is 2-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide
PubChem CID43698352
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC Name2-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide
SMILESCSc1ccc(C(C)NC(=O)C(C)Cl)cc1
InChIInChI=1S/C12H16ClNOS/c1-8(13)12(15)14-9(2)10-4-6-11(16-3)7-5-10/h4-9H,1-3H3,(H,14,15)
InChIKeySKHMQVIARBAVIW-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
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

(2R)-2-amino-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide
CID 78971913
3-amino-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutanoic acid
CID 64894329
2-(aminomethyl)-N-[1-(4-methylsulfanylphenyl)ethyl]butanamide
CID 65224904
2-chloro-N-[1-(3,4-difluorophenyl)ethyl]propanamide
CID 43697344
4-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 43874065
2,3-dimethyl-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid
CID 76992939
N-[2-[[(1S)-1-(4-methylsulfanylphenyl)ethyl]amino]-2-oxoethyl]propanamide
CID 94671225
(1R)-2,2-dichloro-1-methyl-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]cyclopropane-1-carboxamide
CID 38917375
2-imidazol-1-yl-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide
CID 47284474
2-hydroxyethyl N-[1-(4-methylsulfanylphenyl)ethyl]carbamate
CID 79346209
2-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 14883609
N-[1-(4-methylsulfanylphenyl)ethyl]pyridine-4-carboxamide
CID 42959631

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide?
The IUPAC name of 2-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide (CID 43698352) is 2-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide.
What is the SMILES notation for 2-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide?
The canonical SMILES for 2-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide is CSc1ccc(C(C)NC(=O)C(C)Cl)cc1.
What is the InChIKey of 2-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide?
The InChIKey is SKHMQVIARBAVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c1-8(13)12(15)14-9(2)10-4-6-11(16-3)7-5-10/h4-9H,1-3H3,(H,14,15).
What are the key properties of 2-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide?
2-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide has a molecular weight of 257.79 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide is sourced from PubChem (CID 43698352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).