[(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(cyclopropylmethyl)-1-(2-methylsulfonylethyl)piperidin-3-yl]methanol
CID 72923462
[3-(3-methoxypropyl)-1-(2-methylsulfonylethyl)piperidin-3-yl]methanol
CID 72917410
[(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 97115250
(3S)-N-ethyl-3-(hydroxymethyl)-N-methyl-3-(3-methylbut-2-enyl)piperidine-1-sulfonamide
CID 97132807
3-[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 70731474
[(3S)-1-(furan-3-ylmethyl)-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol
CID 97122464
1-[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-2-methylsulfanylethanone
CID 72907139
[1-(3-methylbut-2-enyl)cyclohexyl]methanol
CID 121012756
2-[2-[[(3R)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]phenoxy]ethanol
CID 97148098
(3S)-3-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperidine
CID 96540288
[(3R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol
CID 97128182
3,3-dimethyl-1-(2-methylsulfonylethyl)pyrrolidine
CID 126539787

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).