4-[chloro-(3,5-dimethylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromene

C16H17ClOS — CID 81158637

IUPAC4-[chloro-(3,5-dimethylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromene
SMILESCc1cc(C)c(C(Cl)C2CCOc3ccccc32)s1
InChIInChI=1S/C16H17ClOS/c1-10-9-11(2)19-16(10)15(17)13-7-8-18-14-6-4-3-5-12(13)14/h3-6,9,13,15H,7-8H2,1-2H3
InChIKeyWQIKKDADHVYWMA-UHFFFAOYSA-N
MW292.83 g/mol
LogP5.21
Rot. Bonds2

About 4-[chloro-(3,5-dimethylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromene

4-[chloro-(3,5-dimethylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromene (PubChem CID 81158637) has the molecular formula C16H17ClOS and a molecular weight of 292.83 g/mol. Its IUPAC name is 4-[chloro-(3,5-dimethylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name4-[chloro-(3,5-dimethylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromene
PubChem CID81158637
Molecular FormulaC16H17ClOS
Molecular Weight292.83 g/mol
Exact Mass292.07
IUPAC Name4-[chloro-(3,5-dimethylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromene
SMILESCc1cc(C)c(C(Cl)C2CCOc3ccccc32)s1
InChIInChI=1S/C16H17ClOS/c1-10-9-11(2)19-16(10)15(17)13-7-8-18-14-6-4-3-5-12(13)14/h3-6,9,13,15H,7-8H2,1-2H3
InChIKeyWQIKKDADHVYWMA-UHFFFAOYSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.83
LogP ≤ 55.21
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

4-[chloro-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-chromene
CID 55226474
3,4-dihydro-2H-chromen-4-yl-(2,5-dimethylthiophen-3-yl)methanol
CID 55225890
1-(2,3-dihydro-1-benzofuran-3-yl)-1-(3,5-dimethylthiophen-2-yl)-N-methylmethanamine
CID 81156280
(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-chromen-4-yl)methanol
CID 79990942
N-[2,3-dihydro-1-benzofuran-3-yl-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 81163668
4-[chloro-(2-chloro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 63709933
3,4-dihydro-2H-chromen-4-yl-(4-methylphenyl)methanol
CID 63709198
1-cyclopropyl-1-(3,4-dihydro-2H-chromen-4-yl)-N-methylmethanamine
CID 65412626
3,4-dihydro-2H-chromen-4-yl-(4-fluoro-3,5-dimethylphenyl)methanamine
CID 65299189
3-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 65278725
2-(3,4-dihydro-2H-chromen-4-yl)propan-1-ol
CID 130128093
(2,5-dichlorothiophen-3-yl)-(3,4-dihydro-2H-chromen-4-yl)methanamine
CID 55228205

Frequently Asked Questions

What is the IUPAC name of 4-[chloro-(3,5-dimethylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromene?
The IUPAC name of 4-[chloro-(3,5-dimethylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromene (CID 81158637) is 4-[chloro-(3,5-dimethylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromene.
What is the SMILES notation for 4-[chloro-(3,5-dimethylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromene?
The canonical SMILES for 4-[chloro-(3,5-dimethylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromene is Cc1cc(C)c(C(Cl)C2CCOc3ccccc32)s1.
What is the InChIKey of 4-[chloro-(3,5-dimethylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromene?
The InChIKey is WQIKKDADHVYWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClOS/c1-10-9-11(2)19-16(10)15(17)13-7-8-18-14-6-4-3-5-12(13)14/h3-6,9,13,15H,7-8H2,1-2H3.
What are the key properties of 4-[chloro-(3,5-dimethylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromene?
4-[chloro-(3,5-dimethylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromene has a molecular weight of 292.83 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro-(3,5-dimethylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 81158637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).