1-[1-(3-ethylsulfanylpropoxy)naphthalen-2-yl]ethanone

C17H20O2S — CID 115659124

IUPAC1-[1-(3-ethylsulfanylpropoxy)naphthalen-2-yl]ethanone
SMILESCCSCCCOc1c(C(C)=O)ccc2ccccc12
InChIInChI=1S/C17H20O2S/c1-3-20-12-6-11-19-17-15(13(2)18)10-9-14-7-4-5-8-16(14)17/h4-5,7-10H,3,6,11-12H2,1-2H3
InChIKeyBWGPPFINNLZFMK-UHFFFAOYSA-N
MW288.41 g/mol
LogP4.56
Rot. Bonds7

About 1-[1-(3-ethylsulfanylpropoxy)naphthalen-2-yl]ethanone

1-[1-(3-ethylsulfanylpropoxy)naphthalen-2-yl]ethanone (PubChem CID 115659124) has the molecular formula C17H20O2S and a molecular weight of 288.41 g/mol. Its IUPAC name is 1-[1-(3-ethylsulfanylpropoxy)naphthalen-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-ethylsulfanylpropoxy)naphthalen-2-yl]ethanone
PubChem CID115659124
Molecular FormulaC17H20O2S
Molecular Weight288.41 g/mol
Exact Mass288.12
IUPAC Name1-[1-(3-ethylsulfanylpropoxy)naphthalen-2-yl]ethanone
SMILESCCSCCCOc1c(C(C)=O)ccc2ccccc12
InChIInChI=1S/C17H20O2S/c1-3-20-12-6-11-19-17-15(13(2)18)10-9-14-7-4-5-8-16(14)17/h4-5,7-10H,3,6,11-12H2,1-2H3
InChIKeyBWGPPFINNLZFMK-UHFFFAOYSA-N
XLogP4.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 54.56
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

1-(1-hexoxynaphthalen-2-yl)ethanone
CID 43474263
1-[1-(4-bromobutoxy)naphthalen-2-yl]ethanone
CID 43475231
1-[1-(2-methylpropoxy)naphthalen-2-yl]ethanone
CID 43388547
1-[1-(2-pyrrolidin-1-ylethoxy)naphthalen-2-yl]ethanone
CID 43474266
1-[1-(pyridin-4-ylmethoxy)naphthalen-2-yl]ethanone
CID 43474275
1-[1-(2-chloroprop-2-enoxy)naphthalen-2-yl]ethanone
CID 43388554
1-[1-[(E)-but-2-enoxy]naphthalen-2-yl]ethanone
CID 43474269
1-(1-but-2-ynoxynaphthalen-2-yl)ethanone
CID 62312338
1-[1-(2-methylpentoxy)naphthalen-2-yl]ethanone
CID 63530568
9,10-bis(6-ethylsulfanylhexoxy)anthracene
CID 139902059
1-[5-chloro-2-(3-ethylsulfanylpropoxy)phenyl]ethanone
CID 115650917
1-[1-(3-bromo-2-methylpropoxy)naphthalen-2-yl]ethanone
CID 64995823

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-ethylsulfanylpropoxy)naphthalen-2-yl]ethanone?
The IUPAC name of 1-[1-(3-ethylsulfanylpropoxy)naphthalen-2-yl]ethanone (CID 115659124) is 1-[1-(3-ethylsulfanylpropoxy)naphthalen-2-yl]ethanone.
What is the SMILES notation for 1-[1-(3-ethylsulfanylpropoxy)naphthalen-2-yl]ethanone?
The canonical SMILES for 1-[1-(3-ethylsulfanylpropoxy)naphthalen-2-yl]ethanone is CCSCCCOc1c(C(C)=O)ccc2ccccc12.
What is the InChIKey of 1-[1-(3-ethylsulfanylpropoxy)naphthalen-2-yl]ethanone?
The InChIKey is BWGPPFINNLZFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2S/c1-3-20-12-6-11-19-17-15(13(2)18)10-9-14-7-4-5-8-16(14)17/h4-5,7-10H,3,6,11-12H2,1-2H3.
What are the key properties of 1-[1-(3-ethylsulfanylpropoxy)naphthalen-2-yl]ethanone?
1-[1-(3-ethylsulfanylpropoxy)naphthalen-2-yl]ethanone has a molecular weight of 288.41 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-ethylsulfanylpropoxy)naphthalen-2-yl]ethanone is sourced from PubChem (CID 115659124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).