9H-fluoren-9-ylmethyl 3-methyldithiirane-3-carboxylate

C17H14O2S2 — CID 58932762

IUPAC9H-fluoren-9-ylmethyl 3-methyldithiirane-3-carboxylate
SMILESCC1(C(=O)OCC2c3ccccc3-c3ccccc32)SS1
InChIInChI=1S/C17H14O2S2/c1-17(20-21-17)16(18)19-10-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)15/h2-9,15H,10H2,1H3
InChIKeyBWYULFMWRLKMQE-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.45
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 3-methyldithiirane-3-carboxylate

9H-fluoren-9-ylmethyl 3-methyldithiirane-3-carboxylate (PubChem CID 58932762) has the molecular formula C17H14O2S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-methyldithiirane-3-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-methyldithiirane-3-carboxylate
PubChem CID58932762
Molecular FormulaC17H14O2S2
Molecular Weight314.43 g/mol
Exact Mass314.04
IUPAC Name9H-fluoren-9-ylmethyl 3-methyldithiirane-3-carboxylate
SMILESCC1(C(=O)OCC2c3ccccc3-c3ccccc32)SS1
InChIInChI=1S/C17H14O2S2/c1-17(20-21-17)16(18)19-10-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)15/h2-9,15H,10H2,1H3
InChIKeyBWYULFMWRLKMQE-UHFFFAOYSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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9H-fluoren-9-ylmethyl carbamate;hydrochloride
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9H-fluoren-9-ylmethyl N-amino-N-methylcarbamate
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CID 10516035
1-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-methyldithiirane-3-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-methyldithiirane-3-carboxylate (CID 58932762) is 9H-fluoren-9-ylmethyl 3-methyldithiirane-3-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-methyldithiirane-3-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-methyldithiirane-3-carboxylate is CC1(C(=O)OCC2c3ccccc3-c3ccccc32)SS1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-methyldithiirane-3-carboxylate?
The InChIKey is BWYULFMWRLKMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2S2/c1-17(20-21-17)16(18)19-10-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)15/h2-9,15H,10H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-methyldithiirane-3-carboxylate?
9H-fluoren-9-ylmethyl 3-methyldithiirane-3-carboxylate has a molecular weight of 314.43 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-methyldithiirane-3-carboxylate is sourced from PubChem (CID 58932762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).