4-(chloromethyl)-4-(2-propylsulfonylethyl)-2,3-dihydro-1H-naphthalene

C16H23ClO2S — CID 106734497

IUPAC4-(chloromethyl)-4-(2-propylsulfonylethyl)-2,3-dihydro-1H-naphthalene
SMILESCCCS(=O)(=O)CCC1(CCl)CCCc2ccccc21
InChIInChI=1S/C16H23ClO2S/c1-2-11-20(18,19)12-10-16(13-17)9-5-7-14-6-3-4-8-15(14)16/h3-4,6,8H,2,5,7,9-13H2,1H3
InChIKeyNWLFFTFRDKKOPO-UHFFFAOYSA-N
MW314.88 g/mol
LogP3.71
Rot. Bonds6

About 4-(chloromethyl)-4-(2-propylsulfonylethyl)-2,3-dihydro-1H-naphthalene

4-(chloromethyl)-4-(2-propylsulfonylethyl)-2,3-dihydro-1H-naphthalene (PubChem CID 106734497) has the molecular formula C16H23ClO2S and a molecular weight of 314.88 g/mol. Its IUPAC name is 4-(chloromethyl)-4-(2-propylsulfonylethyl)-2,3-dihydro-1H-naphthalene.

Molecular Properties

Compound Name4-(chloromethyl)-4-(2-propylsulfonylethyl)-2,3-dihydro-1H-naphthalene
PubChem CID106734497
Molecular FormulaC16H23ClO2S
Molecular Weight314.88 g/mol
Exact Mass314.11
IUPAC Name4-(chloromethyl)-4-(2-propylsulfonylethyl)-2,3-dihydro-1H-naphthalene
SMILESCCCS(=O)(=O)CCC1(CCl)CCCc2ccccc21
InChIInChI=1S/C16H23ClO2S/c1-2-11-20(18,19)12-10-16(13-17)9-5-7-14-6-3-4-8-15(14)16/h3-4,6,8H,2,5,7,9-13H2,1H3
InChIKeyNWLFFTFRDKKOPO-UHFFFAOYSA-N
XLogP3.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.88
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-propylsulfonylethyl)-2,3-dihydroinden-1-yl]methanamine
CID 106734067
1-(2-propylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 106727810
4,4-diethyl-2,3-dihydro-1H-naphthalene
CID 520431
[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl-trimethylsilane
CID 106324106
4-(chloromethyl)-4-[2-(3-methoxypropoxy)ethyl]-2,3-dihydro-1H-naphthalene
CID 103184988
(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methanol
CID 66059601
4-(bromomethyl)-4-heptyl-2,3-dihydro-1H-naphthalene
CID 66047892
2-[2-[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]ethyl]thiophene
CID 66036104
4-(chloromethyl)-4-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1H-naphthalene
CID 66036331
4-(bromomethyl)-4-nonyl-2,3-dihydro-1H-naphthalene
CID 66047893
4-(chloromethyl)-4-[(2-chlorophenyl)methyl]-2,3-dihydro-1H-naphthalene
CID 66036109
2-(2-propylsulfonylethyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 106734006

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-4-(2-propylsulfonylethyl)-2,3-dihydro-1H-naphthalene?
The IUPAC name of 4-(chloromethyl)-4-(2-propylsulfonylethyl)-2,3-dihydro-1H-naphthalene (CID 106734497) is 4-(chloromethyl)-4-(2-propylsulfonylethyl)-2,3-dihydro-1H-naphthalene.
What is the SMILES notation for 4-(chloromethyl)-4-(2-propylsulfonylethyl)-2,3-dihydro-1H-naphthalene?
The canonical SMILES for 4-(chloromethyl)-4-(2-propylsulfonylethyl)-2,3-dihydro-1H-naphthalene is CCCS(=O)(=O)CCC1(CCl)CCCc2ccccc21.
What is the InChIKey of 4-(chloromethyl)-4-(2-propylsulfonylethyl)-2,3-dihydro-1H-naphthalene?
The InChIKey is NWLFFTFRDKKOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO2S/c1-2-11-20(18,19)12-10-16(13-17)9-5-7-14-6-3-4-8-15(14)16/h3-4,6,8H,2,5,7,9-13H2,1H3.
What are the key properties of 4-(chloromethyl)-4-(2-propylsulfonylethyl)-2,3-dihydro-1H-naphthalene?
4-(chloromethyl)-4-(2-propylsulfonylethyl)-2,3-dihydro-1H-naphthalene has a molecular weight of 314.88 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-4-(2-propylsulfonylethyl)-2,3-dihydro-1H-naphthalene is sourced from PubChem (CID 106734497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).