N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide

C19H27NOS — CID 4086401

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide
SMILESCc1ccc(CSCCC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C19H27NOS/c1-16-7-9-18(10-8-16)15-22-14-12-19(21)20-13-11-17-5-3-2-4-6-17/h5,7-10H,2-4,6,11-15H2,1H3,(H,20,21)
InChIKeyLVNGAGGSJOKECY-UHFFFAOYSA-N
MW317.50 g/mol
LogP4.63
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide

N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide (PubChem CID 4086401) has the molecular formula C19H27NOS and a molecular weight of 317.50 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide
PubChem CID4086401
Molecular FormulaC19H27NOS
Molecular Weight317.50 g/mol
Exact Mass317.18
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide
SMILESCc1ccc(CSCCC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C19H27NOS/c1-16-7-9-18(10-8-16)15-22-14-12-19(21)20-13-11-17-5-3-2-4-6-17/h5,7-10H,2-4,6,11-15H2,1H3,(H,20,21)
InChIKeyLVNGAGGSJOKECY-UHFFFAOYSA-N
XLogP4.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 54.63
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide (CID 4086401) is N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide is Cc1ccc(CSCCC(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide?
The InChIKey is LVNGAGGSJOKECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NOS/c1-16-7-9-18(10-8-16)15-22-14-12-19(21)20-13-11-17-5-3-2-4-6-17/h5,7-10H,2-4,6,11-15H2,1H3,(H,20,21).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide has a molecular weight of 317.50 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 4086401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).