1-(4-methylnaphthalen-1-yl)-2-propylsulfanylethanone

C16H18OS — CID 82050973

IUPAC1-(4-methylnaphthalen-1-yl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)c1ccc(C)c2ccccc12
InChIInChI=1S/C16H18OS/c1-3-10-18-11-16(17)15-9-8-12(2)13-6-4-5-7-14(13)15/h4-9H,3,10-11H2,1-2H3
InChIKeyPWDCSCUJEKDQCQ-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.47
Rot. Bonds5

About 1-(4-methylnaphthalen-1-yl)-2-propylsulfanylethanone

1-(4-methylnaphthalen-1-yl)-2-propylsulfanylethanone (PubChem CID 82050973) has the molecular formula C16H18OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-(4-methylnaphthalen-1-yl)-2-propylsulfanylethanone.

Molecular Properties

Compound Name1-(4-methylnaphthalen-1-yl)-2-propylsulfanylethanone
PubChem CID82050973
Molecular FormulaC16H18OS
Molecular Weight258.39 g/mol
Exact Mass258.11
IUPAC Name1-(4-methylnaphthalen-1-yl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)c1ccc(C)c2ccccc12
InChIInChI=1S/C16H18OS/c1-3-10-18-11-16(17)15-9-8-12(2)13-6-4-5-7-14(13)15/h4-9H,3,10-11H2,1-2H3
InChIKeyPWDCSCUJEKDQCQ-UHFFFAOYSA-N
XLogP4.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylnaphthalen-1-yl)-2-propylsulfanylethanone?
The IUPAC name of 1-(4-methylnaphthalen-1-yl)-2-propylsulfanylethanone (CID 82050973) is 1-(4-methylnaphthalen-1-yl)-2-propylsulfanylethanone.
What is the SMILES notation for 1-(4-methylnaphthalen-1-yl)-2-propylsulfanylethanone?
The canonical SMILES for 1-(4-methylnaphthalen-1-yl)-2-propylsulfanylethanone is CCCSCC(=O)c1ccc(C)c2ccccc12.
What is the InChIKey of 1-(4-methylnaphthalen-1-yl)-2-propylsulfanylethanone?
The InChIKey is PWDCSCUJEKDQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18OS/c1-3-10-18-11-16(17)15-9-8-12(2)13-6-4-5-7-14(13)15/h4-9H,3,10-11H2,1-2H3.
What are the key properties of 1-(4-methylnaphthalen-1-yl)-2-propylsulfanylethanone?
1-(4-methylnaphthalen-1-yl)-2-propylsulfanylethanone has a molecular weight of 258.39 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylnaphthalen-1-yl)-2-propylsulfanylethanone is sourced from PubChem (CID 82050973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).