[3-methyl-1-(3-methylsulfonylpropylamino)cyclohexyl]methanol

C12H25NO3S — CID 63191870

IUPAC[3-methyl-1-(3-methylsulfonylpropylamino)cyclohexyl]methanol
SMILESCC1CCCC(CO)(NCCCS(C)(=O)=O)C1
InChIInChI=1S/C12H25NO3S/c1-11-5-3-6-12(9-11,10-14)13-7-4-8-17(2,15)16/h11,13-14H,3-10H2,1-2H3
InChIKeyHKDHEDMTRCHZPC-UHFFFAOYSA-N
MW263.40 g/mol
LogP0.95
Rot. Bonds6

About [3-methyl-1-(3-methylsulfonylpropylamino)cyclohexyl]methanol

[3-methyl-1-(3-methylsulfonylpropylamino)cyclohexyl]methanol (PubChem CID 63191870) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is [3-methyl-1-(3-methylsulfonylpropylamino)cyclohexyl]methanol.

Molecular Properties

Compound Name[3-methyl-1-(3-methylsulfonylpropylamino)cyclohexyl]methanol
PubChem CID63191870
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name[3-methyl-1-(3-methylsulfonylpropylamino)cyclohexyl]methanol
SMILESCC1CCCC(CO)(NCCCS(C)(=O)=O)C1
InChIInChI=1S/C12H25NO3S/c1-11-5-3-6-12(9-11,10-14)13-7-4-8-17(2,15)16/h11,13-14H,3-10H2,1-2H3
InChIKeyHKDHEDMTRCHZPC-UHFFFAOYSA-N
XLogP0.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-(3-methylsulfonylpropylamino)cyclohexyl]methanol?
The IUPAC name of [3-methyl-1-(3-methylsulfonylpropylamino)cyclohexyl]methanol (CID 63191870) is [3-methyl-1-(3-methylsulfonylpropylamino)cyclohexyl]methanol.
What is the SMILES notation for [3-methyl-1-(3-methylsulfonylpropylamino)cyclohexyl]methanol?
The canonical SMILES for [3-methyl-1-(3-methylsulfonylpropylamino)cyclohexyl]methanol is CC1CCCC(CO)(NCCCS(C)(=O)=O)C1.
What is the InChIKey of [3-methyl-1-(3-methylsulfonylpropylamino)cyclohexyl]methanol?
The InChIKey is HKDHEDMTRCHZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-11-5-3-6-12(9-11,10-14)13-7-4-8-17(2,15)16/h11,13-14H,3-10H2,1-2H3.
What are the key properties of [3-methyl-1-(3-methylsulfonylpropylamino)cyclohexyl]methanol?
[3-methyl-1-(3-methylsulfonylpropylamino)cyclohexyl]methanol has a molecular weight of 263.40 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(3-methylsulfonylpropylamino)cyclohexyl]methanol is sourced from PubChem (CID 63191870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).