1-methyl-4-[(S)-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylcyclopropyl]sulfinyl]benzene

C20H24O2S2 — CID 25067988

IUPAC1-methyl-4-[(S)-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylcyclopropyl]sulfinyl]benzene
SMILESCc1ccc([S@](=O)C2([S@@](=O)c3ccc(C)cc3)C[C@H]2C(C)C)cc1
InChIInChI=1S/C20H24O2S2/c1-14(2)19-13-20(19,23(21)17-9-5-15(3)6-10-17)24(22)18-11-7-16(4)8-12-18/h5-12,14,19H,13H2,1-4H3/t19-,23-,24-/m0/s1
InChIKeyGWBIBQLHICZIQC-IGKWTDBASA-N
MW360.54 g/mol
LogP4.59
Rot. Bonds5

About 1-methyl-4-[(S)-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylcyclopropyl]sulfinyl]benzene

1-methyl-4-[(S)-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylcyclopropyl]sulfinyl]benzene (PubChem CID 25067988) has the molecular formula C20H24O2S2 and a molecular weight of 360.54 g/mol. Its IUPAC name is 1-methyl-4-[(S)-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylcyclopropyl]sulfinyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(S)-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylcyclopropyl]sulfinyl]benzene
PubChem CID25067988
Molecular FormulaC20H24O2S2
Molecular Weight360.54 g/mol
Exact Mass360.12
IUPAC Name1-methyl-4-[(S)-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylcyclopropyl]sulfinyl]benzene
SMILESCc1ccc([S@](=O)C2([S@@](=O)c3ccc(C)cc3)C[C@H]2C(C)C)cc1
InChIInChI=1S/C20H24O2S2/c1-14(2)19-13-20(19,23(21)17-9-5-15(3)6-10-17)24(22)18-11-7-16(4)8-12-18/h5-12,14,19H,13H2,1-4H3/t19-,23-,24-/m0/s1
InChIKeyGWBIBQLHICZIQC-IGKWTDBASA-N
XLogP4.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R)-2-[(S)-(4-methylphenyl)sulfinyl]-3-propan-2-yloxirane
CID 10656772
(3aR,7aR)-7a-[(S)-(4-methylphenyl)sulfinyl]-3,3a,4,5-tetrahydropyrano[3,4-c]pyrazol-7-one
CID 42642944
1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene
CID 102275551
ethane;1-methyl-4-(4-methylphenyl)sulfinylbenzene
CID 91610736
(2R)-2-[2-[(2R)-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]ethyl]-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxirane
CID 101182808
(R)-4-methylbenzenesulfinyl chloride
CID 98048897
1-(difluoromethylsulfinyl)-4-methylbenzene
CID 586872
(1R,5S,6R)-5,6-dimethyl-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 102256268
1-[1-(4-fluorophenyl)sulfinylcyclopentyl]-4-methylbenzene
CID 144882179
platinum;1,4-xylene
CID 173034643
(4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one
CID 10060133
(2R)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10932431

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(S)-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylcyclopropyl]sulfinyl]benzene?
The IUPAC name of 1-methyl-4-[(S)-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylcyclopropyl]sulfinyl]benzene (CID 25067988) is 1-methyl-4-[(S)-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylcyclopropyl]sulfinyl]benzene.
What is the SMILES notation for 1-methyl-4-[(S)-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylcyclopropyl]sulfinyl]benzene?
The canonical SMILES for 1-methyl-4-[(S)-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylcyclopropyl]sulfinyl]benzene is Cc1ccc([S@](=O)C2([S@@](=O)c3ccc(C)cc3)C[C@H]2C(C)C)cc1.
What is the InChIKey of 1-methyl-4-[(S)-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylcyclopropyl]sulfinyl]benzene?
The InChIKey is GWBIBQLHICZIQC-IGKWTDBASA-N. The full InChI is InChI=1S/C20H24O2S2/c1-14(2)19-13-20(19,23(21)17-9-5-15(3)6-10-17)24(22)18-11-7-16(4)8-12-18/h5-12,14,19H,13H2,1-4H3/t19-,23-,24-/m0/s1.
What are the key properties of 1-methyl-4-[(S)-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylcyclopropyl]sulfinyl]benzene?
1-methyl-4-[(S)-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylcyclopropyl]sulfinyl]benzene has a molecular weight of 360.54 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(S)-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylcyclopropyl]sulfinyl]benzene is sourced from PubChem (CID 25067988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).