1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]piperidin-4-ol

C12H19NO3S — CID 123159531

IUPAC1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]piperidin-4-ol
SMILESCc1ccc(S(O)(O)N2CCC(O)CC2)cc1
InChIInChI=1S/C12H19NO3S/c1-10-2-4-12(5-3-10)17(15,16)13-8-6-11(14)7-9-13/h2-5,11,14-16H,6-9H2,1H3
InChIKeyDPEXWHOPIOYBEZ-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.48
Rot. Bonds2

About 1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]piperidin-4-ol

1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]piperidin-4-ol (PubChem CID 123159531) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]piperidin-4-ol
PubChem CID123159531
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]piperidin-4-ol
SMILESCc1ccc(S(O)(O)N2CCC(O)CC2)cc1
InChIInChI=1S/C12H19NO3S/c1-10-2-4-12(5-3-10)17(15,16)13-8-6-11(14)7-9-13/h2-5,11,14-16H,6-9H2,1H3
InChIKeyDPEXWHOPIOYBEZ-UHFFFAOYSA-N
XLogP2.48
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2,5-dimethylpyrrolidin-1-yl)-dihydroxy-(4-methylphenyl)-λ4-sulfane
CID 58347004
(4-hydroxycyclohexyl)-trimethylazanium;4-methylbenzenesulfonic acid
CID 88663235
3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-ol
CID 11777132
4-methylbenzenesulfonic acid;(3R)-pyrrolidin-3-ol
CID 86614635
4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-ol
CID 67174130
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991
(2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 134859032
(3S,4R)-3-(2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 139089883
4-methylbenzenesulfonic acid
CID 157221593
(3S,4R)-3-(2-chloropropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 102179755
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882

Frequently Asked Questions

What is the IUPAC name of 1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]piperidin-4-ol?
The IUPAC name of 1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]piperidin-4-ol (CID 123159531) is 1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]piperidin-4-ol.
What is the SMILES notation for 1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]piperidin-4-ol?
The canonical SMILES for 1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]piperidin-4-ol is Cc1ccc(S(O)(O)N2CCC(O)CC2)cc1.
What is the InChIKey of 1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]piperidin-4-ol?
The InChIKey is DPEXWHOPIOYBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-10-2-4-12(5-3-10)17(15,16)13-8-6-11(14)7-9-13/h2-5,11,14-16H,6-9H2,1H3.
What are the key properties of 1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]piperidin-4-ol?
1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]piperidin-4-ol has a molecular weight of 257.35 g/mol, XLogP of 2.48, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]piperidin-4-ol is sourced from PubChem (CID 123159531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).