cis-(1S,2S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexan-1-ol

C21H26O3S2 — CID 11486112

IUPACcis-(1S,2S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexan-1-ol
SMILESCc1ccc([S@](=O)C[C@@]2(O)CCCC[C@@H]2[S@@](=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H26O3S2/c1-16-6-10-18(11-7-16)25(23)15-21(22)14-4-3-5-20(21)26(24)19-12-8-17(2)9-13-19/h6-13,20,22H,3-5,14-15H2,1-2H3/t20-,21-,25+,26-/m0/s1
InChIKeyMGGYDFQZACUTPB-MSNAGZIKSA-N
MW390.57 g/mol
LogP3.89
Rot. Bonds5

About cis-(1S,2S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexan-1-ol

cis-(1S,2S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexan-1-ol (PubChem CID 11486112) has the molecular formula C21H26O3S2 and a molecular weight of 390.57 g/mol. Its IUPAC name is cis-(1S,2S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,2S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexan-1-ol
PubChem CID11486112
Molecular FormulaC21H26O3S2
Molecular Weight390.57 g/mol
Exact Mass390.13
IUPAC Namecis-(1S,2S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexan-1-ol
SMILESCc1ccc([S@](=O)C[C@@]2(O)CCCC[C@@H]2[S@@](=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H26O3S2/c1-16-6-10-18(11-7-16)25(23)15-21(22)14-4-3-5-20(21)26(24)19-12-8-17(2)9-13-19/h6-13,20,22H,3-5,14-15H2,1-2H3/t20-,21-,25+,26-/m0/s1
InChIKeyMGGYDFQZACUTPB-MSNAGZIKSA-N
XLogP3.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze cis-(1S,2S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexan-1-ol with MolForge

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Related Compounds

cis-(1S,2S)-1-(benzenesulfonylmethyl)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol
CID 101086540
ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]butanoate
CID 23256300
ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]-3-methylbutanoate
CID 10642687
2-(benzenesulfinyl)-1-methylcyclohexan-1-ol
CID 10776334
3-ethoxypropyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]pentanoate
CID 10671995
3-ethoxypropyl (2R)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]pentanoate
CID 10814155
4-hydroxy-3,5-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one
CID 85196809
4-hydroxy-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-one
CID 11322988
(2R)-2-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolane
CID 11264913
(7S,8R)-8-methyl-7-[(R)-(4-methylphenyl)sulfinyl]-1,4-dioxaspiro[4.5]decan-8-ol
CID 11758716
1-cyclopentyl-2-(4-methylphenyl)sulfinylethanamine
CID 104754397
methyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10751029

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexan-1-ol?
The IUPAC name of cis-(1S,2S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexan-1-ol (CID 11486112) is cis-(1S,2S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexan-1-ol.
What is the SMILES notation for cis-(1S,2S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexan-1-ol?
The canonical SMILES for cis-(1S,2S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexan-1-ol is Cc1ccc([S@](=O)C[C@@]2(O)CCCC[C@@H]2[S@@](=O)c2ccc(C)cc2)cc1.
What is the InChIKey of cis-(1S,2S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexan-1-ol?
The InChIKey is MGGYDFQZACUTPB-MSNAGZIKSA-N. The full InChI is InChI=1S/C21H26O3S2/c1-16-6-10-18(11-7-16)25(23)15-21(22)14-4-3-5-20(21)26(24)19-12-8-17(2)9-13-19/h6-13,20,22H,3-5,14-15H2,1-2H3/t20-,21-,25+,26-/m0/s1.
What are the key properties of cis-(1S,2S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexan-1-ol?
cis-(1S,2S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexan-1-ol has a molecular weight of 390.57 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexan-1-ol is sourced from PubChem (CID 11486112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).