S-(9H-fluoren-9-ylmethyl) 4-(2-methoxyphenyl)benzenecarbothioate

C28H22O2S — CID 121297837

IUPACS-(9H-fluoren-9-ylmethyl) 4-(2-methoxyphenyl)benzenecarbothioate
SMILESCOc1ccccc1-c1ccc(C(=O)SCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C28H22O2S/c1-30-27-13-7-6-8-21(27)19-14-16-20(17-15-19)28(29)31-18-26-24-11-4-2-9-22(24)23-10-3-5-12-25(23)26/h2-17,26H,18H2,1H3
InChIKeyFMHJMVMLEFIDAX-UHFFFAOYSA-N
MW422.55 g/mol
LogP7.05
Rot. Bonds5

About S-(9H-fluoren-9-ylmethyl) 4-(2-methoxyphenyl)benzenecarbothioate

S-(9H-fluoren-9-ylmethyl) 4-(2-methoxyphenyl)benzenecarbothioate (PubChem CID 121297837) has the molecular formula C28H22O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is S-(9H-fluoren-9-ylmethyl) 4-(2-methoxyphenyl)benzenecarbothioate.

Molecular Properties

Compound NameS-(9H-fluoren-9-ylmethyl) 4-(2-methoxyphenyl)benzenecarbothioate
PubChem CID121297837
Molecular FormulaC28H22O2S
Molecular Weight422.55 g/mol
Exact Mass422.13
IUPAC NameS-(9H-fluoren-9-ylmethyl) 4-(2-methoxyphenyl)benzenecarbothioate
SMILESCOc1ccccc1-c1ccc(C(=O)SCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C28H22O2S/c1-30-27-13-7-6-8-21(27)19-14-16-20(17-15-19)28(29)31-18-26-24-11-4-2-9-22(24)23-10-3-5-12-25(23)26/h2-17,26H,18H2,1H3
InChIKeyFMHJMVMLEFIDAX-UHFFFAOYSA-N
XLogP7.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-(9H-fluoren-9-ylmethyl) 4-(2-methoxyphenyl)benzenecarbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-(9H-fluoren-9-ylmethyl) 4-(2-methoxyphenyl)benzenecarbothioate?
The IUPAC name of S-(9H-fluoren-9-ylmethyl) 4-(2-methoxyphenyl)benzenecarbothioate (CID 121297837) is S-(9H-fluoren-9-ylmethyl) 4-(2-methoxyphenyl)benzenecarbothioate.
What is the SMILES notation for S-(9H-fluoren-9-ylmethyl) 4-(2-methoxyphenyl)benzenecarbothioate?
The canonical SMILES for S-(9H-fluoren-9-ylmethyl) 4-(2-methoxyphenyl)benzenecarbothioate is COc1ccccc1-c1ccc(C(=O)SCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of S-(9H-fluoren-9-ylmethyl) 4-(2-methoxyphenyl)benzenecarbothioate?
The InChIKey is FMHJMVMLEFIDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O2S/c1-30-27-13-7-6-8-21(27)19-14-16-20(17-15-19)28(29)31-18-26-24-11-4-2-9-22(24)23-10-3-5-12-25(23)26/h2-17,26H,18H2,1H3.
What are the key properties of S-(9H-fluoren-9-ylmethyl) 4-(2-methoxyphenyl)benzenecarbothioate?
S-(9H-fluoren-9-ylmethyl) 4-(2-methoxyphenyl)benzenecarbothioate has a molecular weight of 422.55 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(9H-fluoren-9-ylmethyl) 4-(2-methoxyphenyl)benzenecarbothioate is sourced from PubChem (CID 121297837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).