2-[4-[3,3-bis(5-bromothiophen-2-yl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid

C20H16Br2O3S3 — CID 68559482

IUPAC2-[4-[3,3-bis(5-bromothiophen-2-yl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCC=C(c2ccc(Br)s2)c2ccc(Br)s2)ccc1OCC(=O)O
InChIInChI=1S/C20H16Br2O3S3/c1-12-10-13(2-3-15(12)25-11-20(23)24)26-9-8-14(16-4-6-18(21)27-16)17-5-7-19(22)28-17/h2-8,10H,9,11H2,1H3,(H,23,24)
InChIKeyLMZKVRFCTSRLQG-UHFFFAOYSA-N
MW560.35 g/mol
LogP7.33
Rot. Bonds8

About 2-[4-[3,3-bis(5-bromothiophen-2-yl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[3,3-bis(5-bromothiophen-2-yl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 68559482) has the molecular formula C20H16Br2O3S3 and a molecular weight of 560.35 g/mol. Its IUPAC name is 2-[4-[3,3-bis(5-bromothiophen-2-yl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3,3-bis(5-bromothiophen-2-yl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID68559482
Molecular FormulaC20H16Br2O3S3
Molecular Weight560.35 g/mol
Exact Mass557.86
IUPAC Name2-[4-[3,3-bis(5-bromothiophen-2-yl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCC=C(c2ccc(Br)s2)c2ccc(Br)s2)ccc1OCC(=O)O
InChIInChI=1S/C20H16Br2O3S3/c1-12-10-13(2-3-15(12)25-11-20(23)24)26-9-8-14(16-4-6-18(21)27-16)17-5-7-19(22)28-17/h2-8,10H,9,11H2,1H3,(H,23,24)
InChIKeyLMZKVRFCTSRLQG-UHFFFAOYSA-N
XLogP7.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.35
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(Z)-3-(4-bromophenyl)-3-[4-(4-phenylphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10348941
2-(4-but-2-enylsulfanyl-2-methylphenoxy)acetic acid
CID 141066377
2-[4-[3-(4-bromophenyl)-3-[4-(4-chlorophenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 66759699
2-[4-[3-(2-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 68574914
2-[4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 68575782
2-[4-[(E)-3-(4-bromophenyl)-3-[4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10008920
ethyl 2-[2-methyl-4-[3-(5-methylthiophen-2-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetate
CID 91169719
2-[4-[3,3-bis[4-(3-fluorophenyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 10257598
2-[2-methyl-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68577089
1-(5-bromothiophen-2-yl)-2-(2,4-dimethylphenoxy)ethanone
CID 43411918
2-[2-methyl-4-[3-phenyl-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68576314
2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10392856

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,3-bis(5-bromothiophen-2-yl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3,3-bis(5-bromothiophen-2-yl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid (CID 68559482) is 2-[4-[3,3-bis(5-bromothiophen-2-yl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3,3-bis(5-bromothiophen-2-yl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3,3-bis(5-bromothiophen-2-yl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid is Cc1cc(SCC=C(c2ccc(Br)s2)c2ccc(Br)s2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[3,3-bis(5-bromothiophen-2-yl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is LMZKVRFCTSRLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2O3S3/c1-12-10-13(2-3-15(12)25-11-20(23)24)26-9-8-14(16-4-6-18(21)27-16)17-5-7-19(22)28-17/h2-8,10H,9,11H2,1H3,(H,23,24).
What are the key properties of 2-[4-[3,3-bis(5-bromothiophen-2-yl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[3,3-bis(5-bromothiophen-2-yl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 560.35 g/mol, XLogP of 7.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,3-bis(5-bromothiophen-2-yl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 68559482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).