1-methyl-4-[[(1R,2S)-2-(phenylselanylmethyl)cyclopentyl]methylsulfonyl]benzene

C20H24O2SSe — CID 10341336

IUPAC1-methyl-4-[[(1R,2S)-2-(phenylselanylmethyl)cyclopentyl]methylsulfonyl]benzene
SMILESCc1ccc(S(=O)(=O)C[C@@H]2CCC[C@@H]2C[Se]c2ccccc2)cc1
InChIInChI=1S/C20H24O2SSe/c1-16-10-12-19(13-11-16)23(21,22)14-17-6-5-7-18(17)15-24-20-8-3-2-4-9-20/h2-4,8-13,17-18H,5-7,14-15H2,1H3/t17-,18+/m0/s1
InChIKeyWHWQAZPOVBTHPD-ZWKOTPCHSA-N
MW407.44 g/mol
LogP3.63
Rot. Bonds6

About 1-methyl-4-[[(1R,2S)-2-(phenylselanylmethyl)cyclopentyl]methylsulfonyl]benzene

1-methyl-4-[[(1R,2S)-2-(phenylselanylmethyl)cyclopentyl]methylsulfonyl]benzene (PubChem CID 10341336) has the molecular formula C20H24O2SSe and a molecular weight of 407.44 g/mol. Its IUPAC name is 1-methyl-4-[[(1R,2S)-2-(phenylselanylmethyl)cyclopentyl]methylsulfonyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[[(1R,2S)-2-(phenylselanylmethyl)cyclopentyl]methylsulfonyl]benzene
PubChem CID10341336
Molecular FormulaC20H24O2SSe
Molecular Weight407.44 g/mol
Exact Mass408.07
IUPAC Name1-methyl-4-[[(1R,2S)-2-(phenylselanylmethyl)cyclopentyl]methylsulfonyl]benzene
SMILESCc1ccc(S(=O)(=O)C[C@@H]2CCC[C@@H]2C[Se]c2ccccc2)cc1
InChIInChI=1S/C20H24O2SSe/c1-16-10-12-19(13-11-16)23(21,22)14-17-6-5-7-18(17)15-24-20-8-3-2-4-9-20/h2-4,8-13,17-18H,5-7,14-15H2,1H3/t17-,18+/m0/s1
InChIKeyWHWQAZPOVBTHPD-ZWKOTPCHSA-N
XLogP3.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8,8-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)spiro[4.5]decane-6,10-dione
CID 10346934
2-[(1S,2R)-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]acetonitrile
CID 131848305
1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene
CID 157322194
1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene
CID 11781005
1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene
CID 135305328
dimethyl 3-[(4-methylphenyl)sulfonylmethyl]-4-[phenyl(phenylselanyl)methyl]cyclopentane-1,1-dicarboxylate
CID 101221914
3-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolane
CID 10106376
cis-(1R,2S)-2-[(4-phenoxyphenyl)sulfonylmethyl]cyclopentane-1-thiol
CID 159387605
cis-(1S,2R)-2-[(4-phenoxyphenyl)sulfonylmethyl]cyclopentane-1-thiol
CID 159387606
1-methyl-4-[(2-methylidenecyclopentyl)methylsulfonyl]benzene
CID 13268798
2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid
CID 175772161
N-[2-(bromomethyl)cyclopentyl]-4-methylbenzenesulfonamide
CID 106367542

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[(1R,2S)-2-(phenylselanylmethyl)cyclopentyl]methylsulfonyl]benzene?
The IUPAC name of 1-methyl-4-[[(1R,2S)-2-(phenylselanylmethyl)cyclopentyl]methylsulfonyl]benzene (CID 10341336) is 1-methyl-4-[[(1R,2S)-2-(phenylselanylmethyl)cyclopentyl]methylsulfonyl]benzene.
What is the SMILES notation for 1-methyl-4-[[(1R,2S)-2-(phenylselanylmethyl)cyclopentyl]methylsulfonyl]benzene?
The canonical SMILES for 1-methyl-4-[[(1R,2S)-2-(phenylselanylmethyl)cyclopentyl]methylsulfonyl]benzene is Cc1ccc(S(=O)(=O)C[C@@H]2CCC[C@@H]2C[Se]c2ccccc2)cc1.
What is the InChIKey of 1-methyl-4-[[(1R,2S)-2-(phenylselanylmethyl)cyclopentyl]methylsulfonyl]benzene?
The InChIKey is WHWQAZPOVBTHPD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H24O2SSe/c1-16-10-12-19(13-11-16)23(21,22)14-17-6-5-7-18(17)15-24-20-8-3-2-4-9-20/h2-4,8-13,17-18H,5-7,14-15H2,1H3/t17-,18+/m0/s1.
What are the key properties of 1-methyl-4-[[(1R,2S)-2-(phenylselanylmethyl)cyclopentyl]methylsulfonyl]benzene?
1-methyl-4-[[(1R,2S)-2-(phenylselanylmethyl)cyclopentyl]methylsulfonyl]benzene has a molecular weight of 407.44 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[(1R,2S)-2-(phenylselanylmethyl)cyclopentyl]methylsulfonyl]benzene is sourced from PubChem (CID 10341336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).