2-(5-benzylsulfanyl-8-chloro-1-methyl-3,4-dihydroisochromen-1-yl)acetic acid

C19H19ClO3S — CID 175553526

IUPAC2-(5-benzylsulfanyl-8-chloro-1-methyl-3,4-dihydroisochromen-1-yl)acetic acid
SMILESCC1(CC(=O)O)OCCc2c(SCc3ccccc3)ccc(Cl)c21
InChIInChI=1S/C19H19ClO3S/c1-19(11-17(21)22)18-14(9-10-23-19)16(8-7-15(18)20)24-12-13-5-3-2-4-6-13/h2-8H,9-12H2,1H3,(H,21,22)
InChIKeyIBLZBYYZEGTULG-UHFFFAOYSA-N
MW362.88 g/mol
LogP4.89
Rot. Bonds5

About 2-(5-benzylsulfanyl-8-chloro-1-methyl-3,4-dihydroisochromen-1-yl)acetic acid

2-(5-benzylsulfanyl-8-chloro-1-methyl-3,4-dihydroisochromen-1-yl)acetic acid (PubChem CID 175553526) has the molecular formula C19H19ClO3S and a molecular weight of 362.88 g/mol. Its IUPAC name is 2-(5-benzylsulfanyl-8-chloro-1-methyl-3,4-dihydroisochromen-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-benzylsulfanyl-8-chloro-1-methyl-3,4-dihydroisochromen-1-yl)acetic acid
PubChem CID175553526
Molecular FormulaC19H19ClO3S
Molecular Weight362.88 g/mol
Exact Mass362.07
IUPAC Name2-(5-benzylsulfanyl-8-chloro-1-methyl-3,4-dihydroisochromen-1-yl)acetic acid
SMILESCC1(CC(=O)O)OCCc2c(SCc3ccccc3)ccc(Cl)c21
InChIInChI=1S/C19H19ClO3S/c1-19(11-17(21)22)18-14(9-10-23-19)16(8-7-15(18)20)24-12-13-5-3-2-4-6-13/h2-8H,9-12H2,1H3,(H,21,22)
InChIKeyIBLZBYYZEGTULG-UHFFFAOYSA-N
XLogP4.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-benzylsulfanyl-8-chloro-1-methyl-3,4-dihydroisochromen-1-yl)acetic acid?
The IUPAC name of 2-(5-benzylsulfanyl-8-chloro-1-methyl-3,4-dihydroisochromen-1-yl)acetic acid (CID 175553526) is 2-(5-benzylsulfanyl-8-chloro-1-methyl-3,4-dihydroisochromen-1-yl)acetic acid.
What is the SMILES notation for 2-(5-benzylsulfanyl-8-chloro-1-methyl-3,4-dihydroisochromen-1-yl)acetic acid?
The canonical SMILES for 2-(5-benzylsulfanyl-8-chloro-1-methyl-3,4-dihydroisochromen-1-yl)acetic acid is CC1(CC(=O)O)OCCc2c(SCc3ccccc3)ccc(Cl)c21.
What is the InChIKey of 2-(5-benzylsulfanyl-8-chloro-1-methyl-3,4-dihydroisochromen-1-yl)acetic acid?
The InChIKey is IBLZBYYZEGTULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO3S/c1-19(11-17(21)22)18-14(9-10-23-19)16(8-7-15(18)20)24-12-13-5-3-2-4-6-13/h2-8H,9-12H2,1H3,(H,21,22).
What are the key properties of 2-(5-benzylsulfanyl-8-chloro-1-methyl-3,4-dihydroisochromen-1-yl)acetic acid?
2-(5-benzylsulfanyl-8-chloro-1-methyl-3,4-dihydroisochromen-1-yl)acetic acid has a molecular weight of 362.88 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzylsulfanyl-8-chloro-1-methyl-3,4-dihydroisochromen-1-yl)acetic acid is sourced from PubChem (CID 175553526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).