(2S)-1-[4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol

C18H30N2O2S — CID 42241832

IUPAC(2S)-1-[4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESCSCCNCc1ccc(OC[C@@H](O)CN2CCCCC2)cc1
InChIInChI=1S/C18H30N2O2S/c1-23-12-9-19-13-16-5-7-18(8-6-16)22-15-17(21)14-20-10-3-2-4-11-20/h5-8,17,19,21H,2-4,9-15H2,1H3/t17-/m0/s1
InChIKeyBFGNTSBRBJCAOR-KRWDZBQOSA-N
MW338.52 g/mol
LogP2.36
Rot. Bonds10

About (2S)-1-[4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol

(2S)-1-[4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol (PubChem CID 42241832) has the molecular formula C18H30N2O2S and a molecular weight of 338.52 g/mol. Its IUPAC name is (2S)-1-[4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
PubChem CID42241832
Molecular FormulaC18H30N2O2S
Molecular Weight338.52 g/mol
Exact Mass338.20
IUPAC Name(2S)-1-[4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESCSCCNCc1ccc(OC[C@@H](O)CN2CCCCC2)cc1
InChIInChI=1S/C18H30N2O2S/c1-23-12-9-19-13-16-5-7-18(8-6-16)22-15-17(21)14-20-10-3-2-4-11-20/h5-8,17,19,21H,2-4,9-15H2,1H3/t17-/m0/s1
InChIKeyBFGNTSBRBJCAOR-KRWDZBQOSA-N
XLogP2.36
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25309015
methyl 1-[2-hydroxy-3-[4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 45235231
1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 172660340
1-[4-[(2-indol-1-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45235413
1-piperidin-1-yl-3-(4-propylphenoxy)propan-2-ol chloride
CID 21237668
1-[4-(aminomethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 43253320
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 2306304
1-(4-aminophenoxy)-3-(azocan-1-yl)propan-2-ol
CID 43364549
1-(3,4-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2881965
1-(4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 21237689
1-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone;hydrochloride
CID 16806994

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of (2S)-1-[4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol (CID 42241832) is (2S)-1-[4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol is CSCCNCc1ccc(OC[C@@H](O)CN2CCCCC2)cc1.
What is the InChIKey of (2S)-1-[4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The InChIKey is BFGNTSBRBJCAOR-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H30N2O2S/c1-23-12-9-19-13-16-5-7-18(8-6-16)22-15-17(21)14-20-10-3-2-4-11-20/h5-8,17,19,21H,2-4,9-15H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-1-[4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
(2S)-1-[4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol has a molecular weight of 338.52 g/mol, XLogP of 2.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 42241832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).