[1-[[(1-oxothian-4-yl)amino]methyl]cyclohexyl]methanol

C13H25NO2S — CID 113359582

IUPAC[1-[[(1-oxothian-4-yl)amino]methyl]cyclohexyl]methanol
SMILESO=S1CCC(NCC2(CO)CCCCC2)CC1
InChIInChI=1S/C13H25NO2S/c15-11-13(6-2-1-3-7-13)10-14-12-4-8-17(16)9-5-12/h12,14-15H,1-11H2
InChIKeyBRHUVKBUDXHDOE-UHFFFAOYSA-N
MW259.41 g/mol
LogP1.43
Rot. Bonds4

About [1-[[(1-oxothian-4-yl)amino]methyl]cyclohexyl]methanol

[1-[[(1-oxothian-4-yl)amino]methyl]cyclohexyl]methanol (PubChem CID 113359582) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is [1-[[(1-oxothian-4-yl)amino]methyl]cyclohexyl]methanol.

Molecular Properties

Compound Name[1-[[(1-oxothian-4-yl)amino]methyl]cyclohexyl]methanol
PubChem CID113359582
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name[1-[[(1-oxothian-4-yl)amino]methyl]cyclohexyl]methanol
SMILESO=S1CCC(NCC2(CO)CCCCC2)CC1
InChIInChI=1S/C13H25NO2S/c15-11-13(6-2-1-3-7-13)10-14-12-4-8-17(16)9-5-12/h12,14-15H,1-11H2
InChIKeyBRHUVKBUDXHDOE-UHFFFAOYSA-N
XLogP1.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[[1-(hydroxymethyl)cyclopentyl]methylamino]piperidin-1-yl]ethanone
CID 113293617
2-(cyclopropylamino)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]acetamide
CID 112703981
[1-[(thian-3-ylamino)methyl]cyclohexyl]methanol
CID 103966001
[1-[[(3,3-dimethylcyclohexyl)amino]methyl]cyclohexyl]methanol
CID 81435372
[1-[[(1-propylpiperidin-4-yl)amino]methyl]cyclohexyl]methanol
CID 81412863
2-[1-[(cyclohexylamino)methyl]cyclohexyl]ethanol
CID 111974878
4-[[1-(hydroxymethyl)cyclopropyl]methylamino]cyclohexan-1-ol
CID 106594924
[1-[(1-oxaspiro[5.5]undecan-4-ylamino)methyl]cyclohexyl]methanol
CID 103966384
[1-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]cyclohexyl]methanol
CID 81419732
[1-[[(1-propylpiperidin-4-yl)amino]methyl]cyclopentyl]methanol
CID 115358675
[1-[[(1-propylazepan-4-yl)amino]methyl]cyclohexyl]methanol
CID 103965937
[1-[(5-oxaspiro[3.5]nonan-8-ylamino)methyl]cyclohexyl]methanol
CID 103966489

Frequently Asked Questions

What is the IUPAC name of [1-[[(1-oxothian-4-yl)amino]methyl]cyclohexyl]methanol?
The IUPAC name of [1-[[(1-oxothian-4-yl)amino]methyl]cyclohexyl]methanol (CID 113359582) is [1-[[(1-oxothian-4-yl)amino]methyl]cyclohexyl]methanol.
What is the SMILES notation for [1-[[(1-oxothian-4-yl)amino]methyl]cyclohexyl]methanol?
The canonical SMILES for [1-[[(1-oxothian-4-yl)amino]methyl]cyclohexyl]methanol is O=S1CCC(NCC2(CO)CCCCC2)CC1.
What is the InChIKey of [1-[[(1-oxothian-4-yl)amino]methyl]cyclohexyl]methanol?
The InChIKey is BRHUVKBUDXHDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c15-11-13(6-2-1-3-7-13)10-14-12-4-8-17(16)9-5-12/h12,14-15H,1-11H2.
What are the key properties of [1-[[(1-oxothian-4-yl)amino]methyl]cyclohexyl]methanol?
[1-[[(1-oxothian-4-yl)amino]methyl]cyclohexyl]methanol has a molecular weight of 259.41 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(1-oxothian-4-yl)amino]methyl]cyclohexyl]methanol is sourced from PubChem (CID 113359582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).