4-[(5-chlorothiophen-2-yl)methyl]-4-methyl-1,3-dihydroisochromene

C15H15ClOS — CID 102298325

IUPAC4-[(5-chlorothiophen-2-yl)methyl]-4-methyl-1,3-dihydroisochromene
SMILESCC1(Cc2ccc(Cl)s2)COCc2ccccc21
InChIInChI=1S/C15H15ClOS/c1-15(8-12-6-7-14(16)18-12)10-17-9-11-4-2-3-5-13(11)15/h2-7H,8-10H2,1H3
InChIKeyQQUXAFAOOSJFHW-UHFFFAOYSA-N
MW278.80 g/mol
LogP4.43
Rot. Bonds2

About 4-[(5-chlorothiophen-2-yl)methyl]-4-methyl-1,3-dihydroisochromene

4-[(5-chlorothiophen-2-yl)methyl]-4-methyl-1,3-dihydroisochromene (PubChem CID 102298325) has the molecular formula C15H15ClOS and a molecular weight of 278.80 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methyl]-4-methyl-1,3-dihydroisochromene.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methyl]-4-methyl-1,3-dihydroisochromene
PubChem CID102298325
Molecular FormulaC15H15ClOS
Molecular Weight278.80 g/mol
Exact Mass278.05
IUPAC Name4-[(5-chlorothiophen-2-yl)methyl]-4-methyl-1,3-dihydroisochromene
SMILESCC1(Cc2ccc(Cl)s2)COCc2ccccc21
InChIInChI=1S/C15H15ClOS/c1-15(8-12-6-7-14(16)18-12)10-17-9-11-4-2-3-5-13(11)15/h2-7H,8-10H2,1H3
InChIKeyQQUXAFAOOSJFHW-UHFFFAOYSA-N
XLogP4.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.80
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-4-methyl-1,3-dihydroisochromene?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-4-methyl-1,3-dihydroisochromene (CID 102298325) is 4-[(5-chlorothiophen-2-yl)methyl]-4-methyl-1,3-dihydroisochromene.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methyl]-4-methyl-1,3-dihydroisochromene?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methyl]-4-methyl-1,3-dihydroisochromene is CC1(Cc2ccc(Cl)s2)COCc2ccccc21.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methyl]-4-methyl-1,3-dihydroisochromene?
The InChIKey is QQUXAFAOOSJFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClOS/c1-15(8-12-6-7-14(16)18-12)10-17-9-11-4-2-3-5-13(11)15/h2-7H,8-10H2,1H3.
What are the key properties of 4-[(5-chlorothiophen-2-yl)methyl]-4-methyl-1,3-dihydroisochromene?
4-[(5-chlorothiophen-2-yl)methyl]-4-methyl-1,3-dihydroisochromene has a molecular weight of 278.80 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methyl]-4-methyl-1,3-dihydroisochromene is sourced from PubChem (CID 102298325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).