3-[(3-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide

C18H24ClNOS — CID 4219378

IUPAC3-[(3-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESO=C(CCSCc1cccc(Cl)c1)NCCC1=CCCCC1
InChIInChI=1S/C18H24ClNOS/c19-17-8-4-7-16(13-17)14-22-12-10-18(21)20-11-9-15-5-2-1-3-6-15/h4-5,7-8,13H,1-3,6,9-12,14H2,(H,20,21)
InChIKeyLGMQZBITAKAYTJ-UHFFFAOYSA-N
MW337.92 g/mol
LogP4.97
Rot. Bonds8

About 3-[(3-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide

3-[(3-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (PubChem CID 4219378) has the molecular formula C18H24ClNOS and a molecular weight of 337.92 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
PubChem CID4219378
Molecular FormulaC18H24ClNOS
Molecular Weight337.92 g/mol
Exact Mass337.13
IUPAC Name3-[(3-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESO=C(CCSCc1cccc(Cl)c1)NCCC1=CCCCC1
InChIInChI=1S/C18H24ClNOS/c19-17-8-4-7-16(13-17)14-22-12-10-18(21)20-11-9-15-5-2-1-3-6-15/h4-5,7-8,13H,1-3,6,9-12,14H2,(H,20,21)
InChIKeyLGMQZBITAKAYTJ-UHFFFAOYSA-N
XLogP4.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.92
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-Chloro-phenyl)-1-methyl-piperidin-3-ylmethylsulfanyl]-N-isopropyl-acetamide
CID 44398305
2-[(2-chloro-6-fluorobenzyl)thio]-N-(2-phenylethyl)acetamide
CID 961752
2-((bis(4-chlorophenyl)methyl)thio)-N-(3-phenylpropyl)acetamide
CID 76332747
2-{[(4-Chlorophenyl)methyl]sulfanyl}-1-(piperidin-1-yl)ethan-1-one
CID 875589
2-[(2-chlorobenzyl)sulfanyl]-N-(propan-2-yl)acetamide
CID 875617
N-{2-[(2-chloro-6-fluorobenzyl)thio]ethyl}-3-phenylpropanamide
CID 2210668
N-{2-[(4-chlorobenzyl)thio]ethyl}-2-phenylacetamide
CID 2278688
2-(3-Chlorophenyl)-5-methyl-1,3-thiazolidin-4-one
CID 2840110
N-[(2-Chlorophenyl)methyl]-3-{[(3-chlorophenyl)methyl]sulfanyl}propanamide
CID 4219372
3-[(3-chlorobenzyl)thio]-N-(2-phenylethyl)propanamide
CID 4219374
3-[(2-chlorobenzyl)thio]-N-cyclopentylpropanamide
CID 4615987
N-[(2-Chloro-4-fluorophenyl)methyl]-3-{[(2-chlorophenyl)methyl]sulfanyl}propanamide
CID 4987746

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (CID 4219378) is 3-[(3-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The canonical SMILES for 3-[(3-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide is O=C(CCSCc1cccc(Cl)c1)NCCC1=CCCCC1.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The InChIKey is LGMQZBITAKAYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNOS/c19-17-8-4-7-16(13-17)14-22-12-10-18(21)20-11-9-15-5-2-1-3-6-15/h4-5,7-8,13H,1-3,6,9-12,14H2,(H,20,21).
What are the key properties of 3-[(3-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
3-[(3-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide has a molecular weight of 337.92 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide is sourced from PubChem (CID 4219378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).