2-[4-(3-phenylprop-2-enylsulfanyl)phenyl]acetic acid

C17H16O2S — CID 77054679

IUPAC2-[4-(3-phenylprop-2-enylsulfanyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(SCC=Cc2ccccc2)cc1
InChIInChI=1S/C17H16O2S/c18-17(19)13-15-8-10-16(11-9-15)20-12-4-7-14-5-2-1-3-6-14/h1-11H,12-13H2,(H,18,19)
InChIKeyBNTTXKOODHYRSG-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.12
Rot. Bonds6

About 2-[4-(3-phenylprop-2-enylsulfanyl)phenyl]acetic acid

2-[4-(3-phenylprop-2-enylsulfanyl)phenyl]acetic acid (PubChem CID 77054679) has the molecular formula C17H16O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[4-(3-phenylprop-2-enylsulfanyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-phenylprop-2-enylsulfanyl)phenyl]acetic acid
PubChem CID77054679
Molecular FormulaC17H16O2S
Molecular Weight284.38 g/mol
Exact Mass284.09
IUPAC Name2-[4-(3-phenylprop-2-enylsulfanyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(SCC=Cc2ccccc2)cc1
InChIInChI=1S/C17H16O2S/c18-17(19)13-15-8-10-16(11-9-15)20-12-4-7-14-5-2-1-3-6-14/h1-11H,12-13H2,(H,18,19)
InChIKeyBNTTXKOODHYRSG-UHFFFAOYSA-N
XLogP4.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(E)-3-phenylprop-2-enyl]sulfanylaniline
CID 43299480
2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid
CID 64926976
2-[(E)-3-phenylprop-2-enyl]sulfanylacetic acid
CID 23172742
3-(3-phenylprop-2-enylsulfanyl)benzaldehyde
CID 77126428
2-[4-(phenylsulfanylmethoxy)phenyl]acetic acid
CID 54151488
formaldehyde;2-phenylacetic acid
CID 70638018
2-(4-prop-1-enylphenyl)acetic acid
CID 70128310
methylsulfanyl-[(E)-3-phenylprop-2-enyl]sulfanylmethanone
CID 11096252
2-phenylacetic acid;silver
CID 50912513
copper 2-phenylacetic acid
CID 54609410
2-phenylacetic acid;dihydrate
CID 168967514
tris(2-phenylacetic acid);rhodium
CID 11168112

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-phenylprop-2-enylsulfanyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(3-phenylprop-2-enylsulfanyl)phenyl]acetic acid (CID 77054679) is 2-[4-(3-phenylprop-2-enylsulfanyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(3-phenylprop-2-enylsulfanyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(3-phenylprop-2-enylsulfanyl)phenyl]acetic acid is O=C(O)Cc1ccc(SCC=Cc2ccccc2)cc1.
What is the InChIKey of 2-[4-(3-phenylprop-2-enylsulfanyl)phenyl]acetic acid?
The InChIKey is BNTTXKOODHYRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S/c18-17(19)13-15-8-10-16(11-9-15)20-12-4-7-14-5-2-1-3-6-14/h1-11H,12-13H2,(H,18,19).
What are the key properties of 2-[4-(3-phenylprop-2-enylsulfanyl)phenyl]acetic acid?
2-[4-(3-phenylprop-2-enylsulfanyl)phenyl]acetic acid has a molecular weight of 284.38 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-phenylprop-2-enylsulfanyl)phenyl]acetic acid is sourced from PubChem (CID 77054679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).