dimethyl-[(1S,2S,3S)-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentyl]-phenylsilane

C28H34O2SSeSi — CID 11599140

IUPACdimethyl-[(1S,2S,3S)-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentyl]-phenylsilane
SMILESCc1ccc(S(=O)(=O)C[C@H]2[C@@H](C[Se]c3ccccc3)CC[C@@H]2[Si](C)(C)c2ccccc2)cc1
InChIInChI=1S/C28H34O2SSeSi/c1-22-14-17-24(18-15-22)31(29,30)20-27-23(21-32-25-10-6-4-7-11-25)16-19-28(27)33(2,3)26-12-8-5-9-13-26/h4-15,17-18,23,27-28H,16,19-21H2,1-3H3/t23-,27+,28+/m1/s1
InChIKeyGIAUFGZLMKQWAT-UIUQJESISA-N
MW541.69 g/mol
LogP5.23
Rot. Bonds8

About dimethyl-[(1S,2S,3S)-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentyl]-phenylsilane

dimethyl-[(1S,2S,3S)-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentyl]-phenylsilane (PubChem CID 11599140) has the molecular formula C28H34O2SSeSi and a molecular weight of 541.69 g/mol. Its IUPAC name is dimethyl-[(1S,2S,3S)-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentyl]-phenylsilane.

Molecular Properties

Compound Namedimethyl-[(1S,2S,3S)-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentyl]-phenylsilane
PubChem CID11599140
Molecular FormulaC28H34O2SSeSi
Molecular Weight541.69 g/mol
Exact Mass542.12
IUPAC Namedimethyl-[(1S,2S,3S)-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentyl]-phenylsilane
SMILESCc1ccc(S(=O)(=O)C[C@H]2[C@@H](C[Se]c3ccccc3)CC[C@@H]2[Si](C)(C)c2ccccc2)cc1
InChIInChI=1S/C28H34O2SSeSi/c1-22-14-17-24(18-15-22)31(29,30)20-27-23(21-32-25-10-6-4-7-11-25)16-19-28(27)33(2,3)26-12-8-5-9-13-26/h4-15,17-18,23,27-28H,16,19-21H2,1-3H3/t23-,27+,28+/m1/s1
InChIKeyGIAUFGZLMKQWAT-UIUQJESISA-N
XLogP5.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[(1S,2S,3S)-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentyl]-phenylsilane?
The IUPAC name of dimethyl-[(1S,2S,3S)-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentyl]-phenylsilane (CID 11599140) is dimethyl-[(1S,2S,3S)-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentyl]-phenylsilane.
What is the SMILES notation for dimethyl-[(1S,2S,3S)-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentyl]-phenylsilane?
The canonical SMILES for dimethyl-[(1S,2S,3S)-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentyl]-phenylsilane is Cc1ccc(S(=O)(=O)C[C@H]2[C@@H](C[Se]c3ccccc3)CC[C@@H]2[Si](C)(C)c2ccccc2)cc1.
What is the InChIKey of dimethyl-[(1S,2S,3S)-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentyl]-phenylsilane?
The InChIKey is GIAUFGZLMKQWAT-UIUQJESISA-N. The full InChI is InChI=1S/C28H34O2SSeSi/c1-22-14-17-24(18-15-22)31(29,30)20-27-23(21-32-25-10-6-4-7-11-25)16-19-28(27)33(2,3)26-12-8-5-9-13-26/h4-15,17-18,23,27-28H,16,19-21H2,1-3H3/t23-,27+,28+/m1/s1.
What are the key properties of dimethyl-[(1S,2S,3S)-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentyl]-phenylsilane?
dimethyl-[(1S,2S,3S)-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentyl]-phenylsilane has a molecular weight of 541.69 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(1S,2S,3S)-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentyl]-phenylsilane is sourced from PubChem (CID 11599140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).