2-[4-(2-carbazol-9-ylethoxy)phenyl]sulfanyl-2-methylbutanoic acid

C25H25NO3S — CID 68953805

IUPAC2-[4-(2-carbazol-9-ylethoxy)phenyl]sulfanyl-2-methylbutanoic acid
SMILESCCC(C)(Sc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)C(=O)O
InChIInChI=1S/C25H25NO3S/c1-3-25(2,24(27)28)30-19-14-12-18(13-15-19)29-17-16-26-22-10-6-4-8-20(22)21-9-5-7-11-23(21)26/h4-15H,3,16-17H2,1-2H3,(H,27,28)
InChIKeyWWEGRDPCSHBDCP-UHFFFAOYSA-N
MW419.55 g/mol
LogP6.22
Rot. Bonds8

About 2-[4-(2-carbazol-9-ylethoxy)phenyl]sulfanyl-2-methylbutanoic acid

2-[4-(2-carbazol-9-ylethoxy)phenyl]sulfanyl-2-methylbutanoic acid (PubChem CID 68953805) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-[4-(2-carbazol-9-ylethoxy)phenyl]sulfanyl-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-(2-carbazol-9-ylethoxy)phenyl]sulfanyl-2-methylbutanoic acid
PubChem CID68953805
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC Name2-[4-(2-carbazol-9-ylethoxy)phenyl]sulfanyl-2-methylbutanoic acid
SMILESCCC(C)(Sc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)C(=O)O
InChIInChI=1S/C25H25NO3S/c1-3-25(2,24(27)28)30-19-14-12-18(13-15-19)29-17-16-26-22-10-6-4-8-20(22)21-9-5-7-11-23(21)26/h4-15H,3,16-17H2,1-2H3,(H,27,28)
InChIKeyWWEGRDPCSHBDCP-UHFFFAOYSA-N
XLogP6.22
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylbutanoic acid
CID 59723890
4-(4-carbazol-9-ylbutoxy)benzoic acid
CID 11631838
2-ethoxy-2-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid
CID 70208431
2,2-dimethyl-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid
CID 101399148
2-[4-[2-(2,4-dichlorophenyl)ethoxy]phenyl]sulfanyl-2-methylbutanoic acid
CID 68947001
methyl N'-[4-(2-carbazol-9-ylethoxy)phenyl]carbamimidothioate
CID 44574729
1-[2-methyl-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]ethanone
CID 21380816
butyl 4-[[4-(2-carbazol-9-ylethoxy)phenyl]diazenyl]benzoate
CID 15503762
2-[[4-(2-carbazol-9-ylethoxy)phenyl]methyl-(4-methoxybenzoyl)amino]acetic acid
CID 141127915
methyl 4-(4-carbazol-9-ylbutoxy)benzoate
CID 68934986
ethyl 2-[[4-(2-carbazol-9-ylethoxy)phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetate
CID 140519929
2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylpropanoic acid
CID 59723825

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-carbazol-9-ylethoxy)phenyl]sulfanyl-2-methylbutanoic acid?
The IUPAC name of 2-[4-(2-carbazol-9-ylethoxy)phenyl]sulfanyl-2-methylbutanoic acid (CID 68953805) is 2-[4-(2-carbazol-9-ylethoxy)phenyl]sulfanyl-2-methylbutanoic acid.
What is the SMILES notation for 2-[4-(2-carbazol-9-ylethoxy)phenyl]sulfanyl-2-methylbutanoic acid?
The canonical SMILES for 2-[4-(2-carbazol-9-ylethoxy)phenyl]sulfanyl-2-methylbutanoic acid is CCC(C)(Sc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)C(=O)O.
What is the InChIKey of 2-[4-(2-carbazol-9-ylethoxy)phenyl]sulfanyl-2-methylbutanoic acid?
The InChIKey is WWEGRDPCSHBDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3S/c1-3-25(2,24(27)28)30-19-14-12-18(13-15-19)29-17-16-26-22-10-6-4-8-20(22)21-9-5-7-11-23(21)26/h4-15H,3,16-17H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-(2-carbazol-9-ylethoxy)phenyl]sulfanyl-2-methylbutanoic acid?
2-[4-(2-carbazol-9-ylethoxy)phenyl]sulfanyl-2-methylbutanoic acid has a molecular weight of 419.55 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-carbazol-9-ylethoxy)phenyl]sulfanyl-2-methylbutanoic acid is sourced from PubChem (CID 68953805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).