(3S,4S)-4-(3-methoxyphenyl)-1-(thian-4-yl)piperidin-3-ol

C17H25NO2S — CID 50966979

IUPAC(3S,4S)-4-(3-methoxyphenyl)-1-(thian-4-yl)piperidin-3-ol
SMILESCOc1cccc([C@@H]2CCN(C3CCSCC3)C[C@H]2O)c1
InChIInChI=1S/C17H25NO2S/c1-20-15-4-2-3-13(11-15)16-5-8-18(12-17(16)19)14-6-9-21-10-7-14/h2-4,11,14,16-17,19H,5-10,12H2,1H3/t16-,17+/m0/s1
InChIKeyYMDRBURSLYTMQG-DLBZAZTESA-N
MW307.46 g/mol
LogP2.74
Rot. Bonds3

About (3S,4S)-4-(3-methoxyphenyl)-1-(thian-4-yl)piperidin-3-ol

(3S,4S)-4-(3-methoxyphenyl)-1-(thian-4-yl)piperidin-3-ol (PubChem CID 50966979) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is (3S,4S)-4-(3-methoxyphenyl)-1-(thian-4-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(3-methoxyphenyl)-1-(thian-4-yl)piperidin-3-ol
PubChem CID50966979
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name(3S,4S)-4-(3-methoxyphenyl)-1-(thian-4-yl)piperidin-3-ol
SMILESCOc1cccc([C@@H]2CCN(C3CCSCC3)C[C@H]2O)c1
InChIInChI=1S/C17H25NO2S/c1-20-15-4-2-3-13(11-15)16-5-8-18(12-17(16)19)14-6-9-21-10-7-14/h2-4,11,14,16-17,19H,5-10,12H2,1H3/t16-,17+/m0/s1
InChIKeyYMDRBURSLYTMQG-DLBZAZTESA-N
XLogP2.74
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dimethoxyphenyl)-[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methanone
CID 50966679
(3R,4R)-4-(3-methoxyphenyl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol
CID 133115423
1-benzyl-4-(3-hydroxyphenyl)piperidin-3-ol;1-benzyl-4-(3-methoxyphenyl)piperidin-3-ol
CID 161060195
3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octane
CID 19802591
(3R,4S)-1-cyclopentyl-4-(3-methoxyphenyl)pyrrolidin-3-amine;dihydrochloride
CID 154897459
(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol
CID 50959036
(3S,4S)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol
CID 50964084
(4-cyclopropylpiperazin-1-yl)-[2-(3-methoxyphenyl)cyclopropyl]methanone
CID 71878323
4-(3-methoxyphenyl)-1-propan-2-ylpiperidin-3-amine
CID 83546674
(3R,4R)-1-(1H-indol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol
CID 164629277
1-cyclopropyl-3-methoxybenzene;methanol
CID 70274289
2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid
CID 133119550

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(3-methoxyphenyl)-1-(thian-4-yl)piperidin-3-ol?
The IUPAC name of (3S,4S)-4-(3-methoxyphenyl)-1-(thian-4-yl)piperidin-3-ol (CID 50966979) is (3S,4S)-4-(3-methoxyphenyl)-1-(thian-4-yl)piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(3-methoxyphenyl)-1-(thian-4-yl)piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(3-methoxyphenyl)-1-(thian-4-yl)piperidin-3-ol is COc1cccc([C@@H]2CCN(C3CCSCC3)C[C@H]2O)c1.
What is the InChIKey of (3S,4S)-4-(3-methoxyphenyl)-1-(thian-4-yl)piperidin-3-ol?
The InChIKey is YMDRBURSLYTMQG-DLBZAZTESA-N. The full InChI is InChI=1S/C17H25NO2S/c1-20-15-4-2-3-13(11-15)16-5-8-18(12-17(16)19)14-6-9-21-10-7-14/h2-4,11,14,16-17,19H,5-10,12H2,1H3/t16-,17+/m0/s1.
What are the key properties of (3S,4S)-4-(3-methoxyphenyl)-1-(thian-4-yl)piperidin-3-ol?
(3S,4S)-4-(3-methoxyphenyl)-1-(thian-4-yl)piperidin-3-ol has a molecular weight of 307.46 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(3-methoxyphenyl)-1-(thian-4-yl)piperidin-3-ol is sourced from PubChem (CID 50966979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).