S-(9H-fluoren-9-ylmethyl) 3,5-dimethoxybenzenecarbothioate

C23H20O3S — CID 121298496

IUPACS-(9H-fluoren-9-ylmethyl) 3,5-dimethoxybenzenecarbothioate
SMILESCOc1cc(OC)cc(C(=O)SCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C23H20O3S/c1-25-16-11-15(12-17(13-16)26-2)23(24)27-14-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-13,22H,14H2,1-2H3
InChIKeyALMIUQPDNYOIEJ-UHFFFAOYSA-N
MW376.48 g/mol
LogP5.39
Rot. Bonds5

About S-(9H-fluoren-9-ylmethyl) 3,5-dimethoxybenzenecarbothioate

S-(9H-fluoren-9-ylmethyl) 3,5-dimethoxybenzenecarbothioate (PubChem CID 121298496) has the molecular formula C23H20O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is S-(9H-fluoren-9-ylmethyl) 3,5-dimethoxybenzenecarbothioate.

Molecular Properties

Compound NameS-(9H-fluoren-9-ylmethyl) 3,5-dimethoxybenzenecarbothioate
PubChem CID121298496
Molecular FormulaC23H20O3S
Molecular Weight376.48 g/mol
Exact Mass376.11
IUPAC NameS-(9H-fluoren-9-ylmethyl) 3,5-dimethoxybenzenecarbothioate
SMILESCOc1cc(OC)cc(C(=O)SCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C23H20O3S/c1-25-16-11-15(12-17(13-16)26-2)23(24)27-14-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-13,22H,14H2,1-2H3
InChIKeyALMIUQPDNYOIEJ-UHFFFAOYSA-N
XLogP5.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-4,6-Dimethoxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-inden-1-one
CID 156579934
2-(3,5-Dimethoxybenzylidene)indane-1,3-dione
CID 2732729
4,6-Dimethoxy-3-(4-methoxyphenyl)-2,3-dihydroinden-1-one
CID 53475510
4,6-Dimethoxy-3-(2-methylphenyl)-2,3-dihydroinden-1-one
CID 168290354
4,6-Dimethoxy-3-(4-methylsulfanylphenyl)-2,3-dihydroinden-1-one
CID 168293407
3-(3,5-Dimethoxyphenyl)-6-methoxy-2,3-dihydroinden-1-one
CID 168297769
2-(3,5-Dimethoxyphenyl)-4,6-dimethoxy-3-(4-methoxyphenyl)-2,3-dihydroinden-1-one
CID 76020838
(2R,3R)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-(4-methoxyphenyl)-2,3-dihydroinden-1-one
CID 71718266
(2R,3R)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-phenyl-2,3-dihydroinden-1-one
CID 71720074
(2R,3R)-2-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one
CID 71726562
(2Z)-2-[(3,5-dimethoxyphenyl)methylidene]-3H-inden-1-one
CID 99913618
(2R,3R)-3-(3,5-dimethoxyphenyl)-5-methoxy-2-(4-methoxyphenyl)-2,3-dihydroinden-1-one
CID 127030705

Frequently Asked Questions

What is the IUPAC name of S-(9H-fluoren-9-ylmethyl) 3,5-dimethoxybenzenecarbothioate?
The IUPAC name of S-(9H-fluoren-9-ylmethyl) 3,5-dimethoxybenzenecarbothioate (CID 121298496) is S-(9H-fluoren-9-ylmethyl) 3,5-dimethoxybenzenecarbothioate.
What is the SMILES notation for S-(9H-fluoren-9-ylmethyl) 3,5-dimethoxybenzenecarbothioate?
The canonical SMILES for S-(9H-fluoren-9-ylmethyl) 3,5-dimethoxybenzenecarbothioate is COc1cc(OC)cc(C(=O)SCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of S-(9H-fluoren-9-ylmethyl) 3,5-dimethoxybenzenecarbothioate?
The InChIKey is ALMIUQPDNYOIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O3S/c1-25-16-11-15(12-17(13-16)26-2)23(24)27-14-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-13,22H,14H2,1-2H3.
What are the key properties of S-(9H-fluoren-9-ylmethyl) 3,5-dimethoxybenzenecarbothioate?
S-(9H-fluoren-9-ylmethyl) 3,5-dimethoxybenzenecarbothioate has a molecular weight of 376.48 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(9H-fluoren-9-ylmethyl) 3,5-dimethoxybenzenecarbothioate is sourced from PubChem (CID 121298496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).