3-[2-[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]ethyl]thiophene

C17H19ClS — CID 66033638

IUPAC3-[2-[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]ethyl]thiophene
SMILESClCC1(CCc2ccsc2)CCCc2ccccc21
InChIInChI=1S/C17H19ClS/c18-13-17(10-7-14-8-11-19-12-14)9-3-5-15-4-1-2-6-16(15)17/h1-2,4,6,8,11-12H,3,5,7,9-10,13H2
InChIKeyBBCYQUNPAVNRAF-UHFFFAOYSA-N
MW290.86 g/mol
LogP5.19
Rot. Bonds4

About 3-[2-[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]ethyl]thiophene

3-[2-[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]ethyl]thiophene (PubChem CID 66033638) has the molecular formula C17H19ClS and a molecular weight of 290.86 g/mol. Its IUPAC name is 3-[2-[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]ethyl]thiophene.

Molecular Properties

Compound Name3-[2-[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]ethyl]thiophene
PubChem CID66033638
Molecular FormulaC17H19ClS
Molecular Weight290.86 g/mol
Exact Mass290.09
IUPAC Name3-[2-[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]ethyl]thiophene
SMILESClCC1(CCc2ccsc2)CCCc2ccccc21
InChIInChI=1S/C17H19ClS/c18-13-17(10-7-14-8-11-19-12-14)9-3-5-15-4-1-2-6-16(15)17/h1-2,4,6,8,11-12H,3,5,7,9-10,13H2
InChIKeyBBCYQUNPAVNRAF-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.86
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]ethyl]thiophene?
The IUPAC name of 3-[2-[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]ethyl]thiophene (CID 66033638) is 3-[2-[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]ethyl]thiophene.
What is the SMILES notation for 3-[2-[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]ethyl]thiophene?
The canonical SMILES for 3-[2-[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]ethyl]thiophene is ClCC1(CCc2ccsc2)CCCc2ccccc21.
What is the InChIKey of 3-[2-[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]ethyl]thiophene?
The InChIKey is BBCYQUNPAVNRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClS/c18-13-17(10-7-14-8-11-19-12-14)9-3-5-15-4-1-2-6-16(15)17/h1-2,4,6,8,11-12H,3,5,7,9-10,13H2.
What are the key properties of 3-[2-[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]ethyl]thiophene?
3-[2-[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]ethyl]thiophene has a molecular weight of 290.86 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]ethyl]thiophene is sourced from PubChem (CID 66033638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).