[(3S)-3-(3-methylbut-2-enyl)-1-(2-methylsulfonylethyl)piperidin-3-yl]methanol

C14H27NO3S — CID 97140829

IUPAC[(3S)-3-(3-methylbut-2-enyl)-1-(2-methylsulfonylethyl)piperidin-3-yl]methanol
SMILESCC(C)=CC[C@@]1(CO)CCCN(CCS(C)(=O)=O)C1
InChIInChI=1S/C14H27NO3S/c1-13(2)5-7-14(12-16)6-4-8-15(11-14)9-10-19(3,17)18/h5,16H,4,6-12H2,1-3H3/t14-/m0/s1
InChIKeyMKNMDXXRTCJANC-AWEZNQCLSA-N
MW289.44 g/mol
LogP1.46
Rot. Bonds6

About [(3S)-3-(3-methylbut-2-enyl)-1-(2-methylsulfonylethyl)piperidin-3-yl]methanol

[(3S)-3-(3-methylbut-2-enyl)-1-(2-methylsulfonylethyl)piperidin-3-yl]methanol (PubChem CID 97140829) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is [(3S)-3-(3-methylbut-2-enyl)-1-(2-methylsulfonylethyl)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-3-(3-methylbut-2-enyl)-1-(2-methylsulfonylethyl)piperidin-3-yl]methanol
PubChem CID97140829
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Name[(3S)-3-(3-methylbut-2-enyl)-1-(2-methylsulfonylethyl)piperidin-3-yl]methanol
SMILESCC(C)=CC[C@@]1(CO)CCCN(CCS(C)(=O)=O)C1
InChIInChI=1S/C14H27NO3S/c1-13(2)5-7-14(12-16)6-4-8-15(11-14)9-10-19(3,17)18/h5,16H,4,6-12H2,1-3H3/t14-/m0/s1
InChIKeyMKNMDXXRTCJANC-AWEZNQCLSA-N
XLogP1.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3-methylbut-2-enyl)-1-(2-methylsulfonylethyl)piperidin-3-yl]methanol?
The IUPAC name of [(3S)-3-(3-methylbut-2-enyl)-1-(2-methylsulfonylethyl)piperidin-3-yl]methanol (CID 97140829) is [(3S)-3-(3-methylbut-2-enyl)-1-(2-methylsulfonylethyl)piperidin-3-yl]methanol.
What is the SMILES notation for [(3S)-3-(3-methylbut-2-enyl)-1-(2-methylsulfonylethyl)piperidin-3-yl]methanol?
The canonical SMILES for [(3S)-3-(3-methylbut-2-enyl)-1-(2-methylsulfonylethyl)piperidin-3-yl]methanol is CC(C)=CC[C@@]1(CO)CCCN(CCS(C)(=O)=O)C1.
What is the InChIKey of [(3S)-3-(3-methylbut-2-enyl)-1-(2-methylsulfonylethyl)piperidin-3-yl]methanol?
The InChIKey is MKNMDXXRTCJANC-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-13(2)5-7-14(12-16)6-4-8-15(11-14)9-10-19(3,17)18/h5,16H,4,6-12H2,1-3H3/t14-/m0/s1.
What are the key properties of [(3S)-3-(3-methylbut-2-enyl)-1-(2-methylsulfonylethyl)piperidin-3-yl]methanol?
[(3S)-3-(3-methylbut-2-enyl)-1-(2-methylsulfonylethyl)piperidin-3-yl]methanol has a molecular weight of 289.44 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3-methylbut-2-enyl)-1-(2-methylsulfonylethyl)piperidin-3-yl]methanol is sourced from PubChem (CID 97140829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).