3-[chloro(naphthalen-1-yl)methyl]-2,5-dimethylthiophene

C17H15ClS — CID 63431997

IUPAC3-[chloro(naphthalen-1-yl)methyl]-2,5-dimethylthiophene
SMILESCc1cc(C(Cl)c2cccc3ccccc23)c(C)s1
InChIInChI=1S/C17H15ClS/c1-11-10-16(12(2)19-11)17(18)15-9-5-7-13-6-3-4-8-14(13)15/h3-10,17H,1-2H3
InChIKeyHKYVRCLTZCMMLM-UHFFFAOYSA-N
MW286.83 g/mol
LogP5.85
Rot. Bonds2

About 3-[chloro(naphthalen-1-yl)methyl]-2,5-dimethylthiophene

3-[chloro(naphthalen-1-yl)methyl]-2,5-dimethylthiophene (PubChem CID 63431997) has the molecular formula C17H15ClS and a molecular weight of 286.83 g/mol. Its IUPAC name is 3-[chloro(naphthalen-1-yl)methyl]-2,5-dimethylthiophene.

Molecular Properties

Compound Name3-[chloro(naphthalen-1-yl)methyl]-2,5-dimethylthiophene
PubChem CID63431997
Molecular FormulaC17H15ClS
Molecular Weight286.83 g/mol
Exact Mass286.06
IUPAC Name3-[chloro(naphthalen-1-yl)methyl]-2,5-dimethylthiophene
SMILESCc1cc(C(Cl)c2cccc3ccccc23)c(C)s1
InChIInChI=1S/C17H15ClS/c1-11-10-16(12(2)19-11)17(18)15-9-5-7-13-6-3-4-8-14(13)15/h3-10,17H,1-2H3
InChIKeyHKYVRCLTZCMMLM-UHFFFAOYSA-N
XLogP5.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.83
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[chloro-[2-(difluoromethoxy)phenyl]methyl]-2,5-dimethylthiophene
CID 55199092
3-[chloro-(2,6-dimethoxyphenyl)methyl]-2,5-dimethylthiophene
CID 61084593
1-[chloro-(3-chloro-5-methylphenyl)methyl]naphthalene
CID 81325201
(3-bromo-5-methylthiophen-2-yl)-naphthalen-1-ylmethanol
CID 65278588
1-(3-chlorobutan-2-yl)naphthalene
CID 66471856
1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-1-naphthalen-1-ylmethanamine
CID 102827456
1-[chloro-(2,3,4-trifluorophenyl)methyl]naphthalene
CID 79754944
3-[(5-bromothiophen-2-yl)-chloromethyl]-2,5-dimethylthiophene
CID 63432587
1-(2-methyl-1-naphthalen-1-ylpropyl)naphthalene
CID 174755343
N-[(2,6-dichlorophenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine
CID 43432404
3-chloro-2-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-4-methylthiophene
CID 103404581
3-[chloro-(3-chloro-4-methylphenyl)methyl]-2,5-dimethylthiophene
CID 63432141

Frequently Asked Questions

What is the IUPAC name of 3-[chloro(naphthalen-1-yl)methyl]-2,5-dimethylthiophene?
The IUPAC name of 3-[chloro(naphthalen-1-yl)methyl]-2,5-dimethylthiophene (CID 63431997) is 3-[chloro(naphthalen-1-yl)methyl]-2,5-dimethylthiophene.
What is the SMILES notation for 3-[chloro(naphthalen-1-yl)methyl]-2,5-dimethylthiophene?
The canonical SMILES for 3-[chloro(naphthalen-1-yl)methyl]-2,5-dimethylthiophene is Cc1cc(C(Cl)c2cccc3ccccc23)c(C)s1.
What is the InChIKey of 3-[chloro(naphthalen-1-yl)methyl]-2,5-dimethylthiophene?
The InChIKey is HKYVRCLTZCMMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClS/c1-11-10-16(12(2)19-11)17(18)15-9-5-7-13-6-3-4-8-14(13)15/h3-10,17H,1-2H3.
What are the key properties of 3-[chloro(naphthalen-1-yl)methyl]-2,5-dimethylthiophene?
3-[chloro(naphthalen-1-yl)methyl]-2,5-dimethylthiophene has a molecular weight of 286.83 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(naphthalen-1-yl)methyl]-2,5-dimethylthiophene is sourced from PubChem (CID 63431997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).