4-methyl-1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol

C13H25NO2S — CID 65115507

IUPAC4-methyl-1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol
SMILESCC1CCC(O)(CNC2CCS(=O)CC2)CC1
InChIInChI=1S/C13H25NO2S/c1-11-2-6-13(15,7-3-11)10-14-12-4-8-17(16)9-5-12/h11-12,14-15H,2-10H2,1H3
InChIKeyICSXBKCRRSDVRE-UHFFFAOYSA-N
MW259.41 g/mol
LogP1.43
Rot. Bonds3

About 4-methyl-1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol

4-methyl-1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol (PubChem CID 65115507) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 4-methyl-1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-methyl-1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol
PubChem CID65115507
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name4-methyl-1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol
SMILESCC1CCC(O)(CNC2CCS(=O)CC2)CC1
InChIInChI=1S/C13H25NO2S/c1-11-2-6-13(15,7-3-11)10-14-12-4-8-17(16)9-5-12/h11-12,14-15H,2-10H2,1H3
InChIKeyICSXBKCRRSDVRE-UHFFFAOYSA-N
XLogP1.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol?
The IUPAC name of 4-methyl-1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol (CID 65115507) is 4-methyl-1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-methyl-1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 4-methyl-1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol is CC1CCC(O)(CNC2CCS(=O)CC2)CC1.
What is the InChIKey of 4-methyl-1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol?
The InChIKey is ICSXBKCRRSDVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-11-2-6-13(15,7-3-11)10-14-12-4-8-17(16)9-5-12/h11-12,14-15H,2-10H2,1H3.
What are the key properties of 4-methyl-1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol?
4-methyl-1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol has a molecular weight of 259.41 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 65115507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).