2-[2-[(2-phenyl-1,3-dioxolan-2-yl)methylsulfanyl]phenyl]acetic acid

C18H18O4S — CID 19782685

IUPAC2-[2-[(2-phenyl-1,3-dioxolan-2-yl)methylsulfanyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1SCC1(c2ccccc2)OCCO1
InChIInChI=1S/C18H18O4S/c19-17(20)12-14-6-4-5-9-16(14)23-13-18(21-10-11-22-18)15-7-2-1-3-8-15/h1-9H,10-13H2,(H,19,20)
InChIKeyKKZRYUQRPNORJX-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.31
Rot. Bonds6

About 2-[2-[(2-phenyl-1,3-dioxolan-2-yl)methylsulfanyl]phenyl]acetic acid

2-[2-[(2-phenyl-1,3-dioxolan-2-yl)methylsulfanyl]phenyl]acetic acid (PubChem CID 19782685) has the molecular formula C18H18O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-[2-[(2-phenyl-1,3-dioxolan-2-yl)methylsulfanyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-phenyl-1,3-dioxolan-2-yl)methylsulfanyl]phenyl]acetic acid
PubChem CID19782685
Molecular FormulaC18H18O4S
Molecular Weight330.41 g/mol
Exact Mass330.09
IUPAC Name2-[2-[(2-phenyl-1,3-dioxolan-2-yl)methylsulfanyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1SCC1(c2ccccc2)OCCO1
InChIInChI=1S/C18H18O4S/c19-17(20)12-14-6-4-5-9-16(14)23-13-18(21-10-11-22-18)15-7-2-1-3-8-15/h1-9H,10-13H2,(H,19,20)
InChIKeyKKZRYUQRPNORJX-UHFFFAOYSA-N
XLogP3.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-phenyl-1,3-dioxolan-2-yl)methylsulfanyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(2-phenyl-1,3-dioxolan-2-yl)methylsulfanyl]phenyl]acetic acid (CID 19782685) is 2-[2-[(2-phenyl-1,3-dioxolan-2-yl)methylsulfanyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(2-phenyl-1,3-dioxolan-2-yl)methylsulfanyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(2-phenyl-1,3-dioxolan-2-yl)methylsulfanyl]phenyl]acetic acid is O=C(O)Cc1ccccc1SCC1(c2ccccc2)OCCO1.
What is the InChIKey of 2-[2-[(2-phenyl-1,3-dioxolan-2-yl)methylsulfanyl]phenyl]acetic acid?
The InChIKey is KKZRYUQRPNORJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S/c19-17(20)12-14-6-4-5-9-16(14)23-13-18(21-10-11-22-18)15-7-2-1-3-8-15/h1-9H,10-13H2,(H,19,20).
What are the key properties of 2-[2-[(2-phenyl-1,3-dioxolan-2-yl)methylsulfanyl]phenyl]acetic acid?
2-[2-[(2-phenyl-1,3-dioxolan-2-yl)methylsulfanyl]phenyl]acetic acid has a molecular weight of 330.41 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-phenyl-1,3-dioxolan-2-yl)methylsulfanyl]phenyl]acetic acid is sourced from PubChem (CID 19782685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).