(3S,4R)-1-(2-benzylsulfanylethyl)-3-methylpiperidin-4-ol

C15H23NOS — CID 129429343

IUPAC(3S,4R)-1-(2-benzylsulfanylethyl)-3-methylpiperidin-4-ol
SMILESC[C@H]1CN(CCSCc2ccccc2)CC[C@H]1O
InChIInChI=1S/C15H23NOS/c1-13-11-16(8-7-15(13)17)9-10-18-12-14-5-3-2-4-6-14/h2-6,13,15,17H,7-12H2,1H3/t13-,15+/m0/s1
InChIKeyHSOQKXXJDBRQPB-DZGCQCFKSA-N
MW265.42 g/mol
LogP2.62
Rot. Bonds5

About (3S,4R)-1-(2-benzylsulfanylethyl)-3-methylpiperidin-4-ol

(3S,4R)-1-(2-benzylsulfanylethyl)-3-methylpiperidin-4-ol (PubChem CID 129429343) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is (3S,4R)-1-(2-benzylsulfanylethyl)-3-methylpiperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-1-(2-benzylsulfanylethyl)-3-methylpiperidin-4-ol
PubChem CID129429343
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name(3S,4R)-1-(2-benzylsulfanylethyl)-3-methylpiperidin-4-ol
SMILESC[C@H]1CN(CCSCc2ccccc2)CC[C@H]1O
InChIInChI=1S/C15H23NOS/c1-13-11-16(8-7-15(13)17)9-10-18-12-14-5-3-2-4-6-14/h2-6,13,15,17H,7-12H2,1H3/t13-,15+/m0/s1
InChIKeyHSOQKXXJDBRQPB-DZGCQCFKSA-N
XLogP2.62
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-benzylsulfanylethyl)pyrrolidin-3-amine
CID 120837473
1-(2-benzylsulfanylethyl)-N-methylpiperidin-3-amine
CID 120837970
(3R)-1-(2-benzylsulfanylethyl)piperidin-3-amine;hydrochloride
CID 120845971
1-(2-benzylsulfanylethyl)-N-methylpiperidin-4-amine;hydrochloride
CID 120839732
(1R,6R)-4-(2-benzylsulfanylethyl)-6-methyl-1,4-thiazepane 1-oxide
CID 124731801
2-[[1-(2-benzylsulfanylethyl)azepan-4-yl]-methylamino]acetic acid
CID 122043489
[4-(2-benzylsulfanylethyl)morpholin-2-yl]methanamine
CID 120844457
3-(2-benzylsulfanylethyl)-3,9-diazabicyclo[3.3.1]nonane
CID 120845706
3-methyl-1-(2-piperidin-1-ylethyl)piperidin-4-ol
CID 114502746
1-[[3-(aminomethyl)phenyl]methyl]-3-methylpiperidin-4-ol
CID 114678032
1-[3-amino-3-(2-methylphenyl)propyl]-3-methylpiperidin-4-ol
CID 114681980
1-[3-(2-fluorophenyl)-3-hydroxypropyl]-3-methylpiperidin-4-ol
CID 114682090

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2-benzylsulfanylethyl)-3-methylpiperidin-4-ol?
The IUPAC name of (3S,4R)-1-(2-benzylsulfanylethyl)-3-methylpiperidin-4-ol (CID 129429343) is (3S,4R)-1-(2-benzylsulfanylethyl)-3-methylpiperidin-4-ol.
What is the SMILES notation for (3S,4R)-1-(2-benzylsulfanylethyl)-3-methylpiperidin-4-ol?
The canonical SMILES for (3S,4R)-1-(2-benzylsulfanylethyl)-3-methylpiperidin-4-ol is C[C@H]1CN(CCSCc2ccccc2)CC[C@H]1O.
What is the InChIKey of (3S,4R)-1-(2-benzylsulfanylethyl)-3-methylpiperidin-4-ol?
The InChIKey is HSOQKXXJDBRQPB-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H23NOS/c1-13-11-16(8-7-15(13)17)9-10-18-12-14-5-3-2-4-6-14/h2-6,13,15,17H,7-12H2,1H3/t13-,15+/m0/s1.
What are the key properties of (3S,4R)-1-(2-benzylsulfanylethyl)-3-methylpiperidin-4-ol?
(3S,4R)-1-(2-benzylsulfanylethyl)-3-methylpiperidin-4-ol has a molecular weight of 265.42 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2-benzylsulfanylethyl)-3-methylpiperidin-4-ol is sourced from PubChem (CID 129429343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).