3-[(3-chlorophenyl)methylsulfanyl]-N-cyclooctylpropanamide

C18H26ClNOS — CID 4219380

IUPAC3-[(3-chlorophenyl)methylsulfanyl]-N-cyclooctylpropanamide
SMILESO=C(CCSCc1cccc(Cl)c1)NC1CCCCCCC1
InChIInChI=1S/C18H26ClNOS/c19-16-8-6-7-15(13-16)14-22-12-11-18(21)20-17-9-4-2-1-3-5-10-17/h6-8,13,17H,1-5,9-12,14H2,(H,20,21)
InChIKeyNYKMOYZYXSKSAU-UHFFFAOYSA-N
MW339.93 g/mol
LogP5.19
Rot. Bonds6

About 3-[(3-chlorophenyl)methylsulfanyl]-N-cyclooctylpropanamide

3-[(3-chlorophenyl)methylsulfanyl]-N-cyclooctylpropanamide (PubChem CID 4219380) has the molecular formula C18H26ClNOS and a molecular weight of 339.93 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfanyl]-N-cyclooctylpropanamide.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfanyl]-N-cyclooctylpropanamide
PubChem CID4219380
Molecular FormulaC18H26ClNOS
Molecular Weight339.93 g/mol
Exact Mass339.14
IUPAC Name3-[(3-chlorophenyl)methylsulfanyl]-N-cyclooctylpropanamide
SMILESO=C(CCSCc1cccc(Cl)c1)NC1CCCCCCC1
InChIInChI=1S/C18H26ClNOS/c19-16-8-6-7-15(13-16)14-22-12-11-18(21)20-17-9-4-2-1-3-5-10-17/h6-8,13,17H,1-5,9-12,14H2,(H,20,21)
InChIKeyNYKMOYZYXSKSAU-UHFFFAOYSA-N
XLogP5.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.93
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(cyclopentylamino)-3-oxopropyl]sulfanylmethyl]benzamide
CID 75369768
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]cyclopentanecarboxamide
CID 100773197
4-(3-chlorophenyl)-N-[2-(cyclohexylamino)-2-oxoethyl]butanamide
CID 110625244
(2R)-2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100548797
3-(3-chloroanilino)-N-cycloheptylpropanamide
CID 109031475
3-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-cyclohexylpropanamide
CID 78850861
2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 133197959
N-cycloheptyl-3-[(2-methylphenyl)methylsulfanyl]propanamide
CID 4193377
2-[(3-chlorophenyl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51168866
1-chloro-3-(cyclopentylmethyl)benzene;cyclohexylurea
CID 170579151
(2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide
CID 100522400
3-[(3-chlorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide
CID 42889731

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-N-cyclooctylpropanamide?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-N-cyclooctylpropanamide (CID 4219380) is 3-[(3-chlorophenyl)methylsulfanyl]-N-cyclooctylpropanamide.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfanyl]-N-cyclooctylpropanamide?
The canonical SMILES for 3-[(3-chlorophenyl)methylsulfanyl]-N-cyclooctylpropanamide is O=C(CCSCc1cccc(Cl)c1)NC1CCCCCCC1.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfanyl]-N-cyclooctylpropanamide?
The InChIKey is NYKMOYZYXSKSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNOS/c19-16-8-6-7-15(13-16)14-22-12-11-18(21)20-17-9-4-2-1-3-5-10-17/h6-8,13,17H,1-5,9-12,14H2,(H,20,21).
What are the key properties of 3-[(3-chlorophenyl)methylsulfanyl]-N-cyclooctylpropanamide?
3-[(3-chlorophenyl)methylsulfanyl]-N-cyclooctylpropanamide has a molecular weight of 339.93 g/mol, XLogP of 5.19, 6 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-cyclooctylpropanamide is sourced from PubChem (CID 4219380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).