4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-(sulfanylmethyl)butanoic acid

C19H18O4S — CID 157199768

IUPAC4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-(sulfanylmethyl)butanoic acid
SMILESO=C(CC(CS)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C19H18O4S/c20-18(9-12(11-24)19(21)22)23-10-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,12,17,24H,9-11H2,(H,21,22)
InChIKeyKRWFSYZGUUCXDY-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.36
Rot. Bonds6

About 4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-(sulfanylmethyl)butanoic acid

4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-(sulfanylmethyl)butanoic acid (PubChem CID 157199768) has the molecular formula C19H18O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-(sulfanylmethyl)butanoic acid.

Molecular Properties

Compound Name4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-(sulfanylmethyl)butanoic acid
PubChem CID157199768
Molecular FormulaC19H18O4S
Molecular Weight342.42 g/mol
Exact Mass342.09
IUPAC Name4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-(sulfanylmethyl)butanoic acid
SMILESO=C(CC(CS)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C19H18O4S/c20-18(9-12(11-24)19(21)22)23-10-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,12,17,24H,9-11H2,(H,21,22)
InChIKeyKRWFSYZGUUCXDY-UHFFFAOYSA-N
XLogP3.36
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate
CID 159838326
(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4,4-dimethylpentanoic acid
CID 147470453
2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4-methylpentanoic acid
CID 58273355
2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pent-4-ynoic acid
CID 157181376
2-amino-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
CID 14559129
(2R)-2-[(4-benzoylphenyl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
CID 161419154
(2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid
CID 159963663
9H-fluoren-9-ylmethyl 2-bromoacetate
CID 86059891
bis(9H-fluoren-9-ylmethyl) (2S)-2-aminobutanedioate
CID 11511488
(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-3-methylpentanoic acid
CID 149470928
4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(iodomethyl)butanedioate
CID 158828897
5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 162054957

Frequently Asked Questions

What is the IUPAC name of 4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-(sulfanylmethyl)butanoic acid?
The IUPAC name of 4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-(sulfanylmethyl)butanoic acid (CID 157199768) is 4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-(sulfanylmethyl)butanoic acid.
What is the SMILES notation for 4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-(sulfanylmethyl)butanoic acid?
The canonical SMILES for 4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-(sulfanylmethyl)butanoic acid is O=C(CC(CS)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-(sulfanylmethyl)butanoic acid?
The InChIKey is KRWFSYZGUUCXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4S/c20-18(9-12(11-24)19(21)22)23-10-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,12,17,24H,9-11H2,(H,21,22).
What are the key properties of 4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-(sulfanylmethyl)butanoic acid?
4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-(sulfanylmethyl)butanoic acid has a molecular weight of 342.42 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-(sulfanylmethyl)butanoic acid is sourced from PubChem (CID 157199768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).