4-(quinolin-2-ylmethylsulfanyl)butan-2-one

C14H15NOS — CID 20505325

IUPAC4-(quinolin-2-ylmethylsulfanyl)butan-2-one
SMILESCC(=O)CCSCc1ccc2ccccc2n1
InChIInChI=1S/C14H15NOS/c1-11(16)8-9-17-10-13-7-6-12-4-2-3-5-14(12)15-13/h2-7H,8-10H2,1H3
InChIKeyVQFGBZHAYPQOBX-UHFFFAOYSA-N
MW245.35 g/mol
LogP3.45
Rot. Bonds5

About 4-(quinolin-2-ylmethylsulfanyl)butan-2-one

4-(quinolin-2-ylmethylsulfanyl)butan-2-one (PubChem CID 20505325) has the molecular formula C14H15NOS and a molecular weight of 245.35 g/mol. Its IUPAC name is 4-(quinolin-2-ylmethylsulfanyl)butan-2-one.

Molecular Properties

Compound Name4-(quinolin-2-ylmethylsulfanyl)butan-2-one
PubChem CID20505325
Molecular FormulaC14H15NOS
Molecular Weight245.35 g/mol
Exact Mass245.09
IUPAC Name4-(quinolin-2-ylmethylsulfanyl)butan-2-one
SMILESCC(=O)CCSCc1ccc2ccccc2n1
InChIInChI=1S/C14H15NOS/c1-11(16)8-9-17-10-13-7-6-12-4-2-3-5-14(12)15-13/h2-7H,8-10H2,1H3
InChIKeyVQFGBZHAYPQOBX-UHFFFAOYSA-N
XLogP3.45
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(quinolin-2-ylmethylsulfanyl)propan-1-ol
CID 66126376
N,N-dimethyl-3-quinolin-2-ylpropanamide
CID 110464890
1-quinolin-2-ylpentan-2-one
CID 28935199
3-methylsulfanyl-N-(quinolin-2-ylmethyl)propanamide
CID 77090150
1-methoxy-4-quinolin-2-ylbutan-2-one
CID 79417247
2-quinolin-2-ylacetic acid;hydrate
CID 141421012
5-[[5-(quinolin-2-ylmethoxymethyl)furan-2-yl]methoxy]pentan-2-one
CID 20597909
4-methoxy-1-quinolin-2-ylbutan-2-one
CID 43139081
CID 67646015
CID 67646015
3-quinolin-2-ylsulfanylpropanoic acid
CID 661670
11-quinolin-2-yloxyundecan-2-one
CID 19898708
4-(4-quinolin-2-ylphenyl)butan-2-one
CID 82540955

Frequently Asked Questions

What is the IUPAC name of 4-(quinolin-2-ylmethylsulfanyl)butan-2-one?
The IUPAC name of 4-(quinolin-2-ylmethylsulfanyl)butan-2-one (CID 20505325) is 4-(quinolin-2-ylmethylsulfanyl)butan-2-one.
What is the SMILES notation for 4-(quinolin-2-ylmethylsulfanyl)butan-2-one?
The canonical SMILES for 4-(quinolin-2-ylmethylsulfanyl)butan-2-one is CC(=O)CCSCc1ccc2ccccc2n1.
What is the InChIKey of 4-(quinolin-2-ylmethylsulfanyl)butan-2-one?
The InChIKey is VQFGBZHAYPQOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NOS/c1-11(16)8-9-17-10-13-7-6-12-4-2-3-5-14(12)15-13/h2-7H,8-10H2,1H3.
What are the key properties of 4-(quinolin-2-ylmethylsulfanyl)butan-2-one?
4-(quinolin-2-ylmethylsulfanyl)butan-2-one has a molecular weight of 245.35 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(quinolin-2-ylmethylsulfanyl)butan-2-one is sourced from PubChem (CID 20505325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).