1-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol

C21H28N2O2S — CID 3769428

IUPAC1-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol
SMILESCSc1ccccc1N1CCN(CC(O)COCc2ccccc2)CC1
InChIInChI=1S/C21H28N2O2S/c1-26-21-10-6-5-9-20(21)23-13-11-22(12-14-23)15-19(24)17-25-16-18-7-3-2-4-8-18/h2-10,19,24H,11-17H2,1H3
InChIKeySXRAQMXBIRCRPJ-UHFFFAOYSA-N
MW372.53 g/mol
LogP3.11
Rot. Bonds8

About 1-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol

1-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol (PubChem CID 3769428) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 1-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol
PubChem CID3769428
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name1-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol
SMILESCSc1ccccc1N1CCN(CC(O)COCc2ccccc2)CC1
InChIInChI=1S/C21H28N2O2S/c1-26-21-10-6-5-9-20(21)23-13-11-22(12-14-23)15-19(24)17-25-16-18-7-3-2-4-8-18/h2-10,19,24H,11-17H2,1H3
InChIKeySXRAQMXBIRCRPJ-UHFFFAOYSA-N
XLogP3.11
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 740501
(2R)-1-[(4-chlorophenyl)methoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1227221
1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53346846
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol
CID 2769742
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol chloride
CID 21236635
(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol
CID 2125971
1-(4-methylpiperidin-1-yl)-3-phenylmethoxypropan-2-ol
CID 2834350
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol dichloride
CID 21236661
2-[4-[2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]piperazin-1-yl]phenol
CID 78782848
1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]piperidin-4-ol
CID 95232047
1-(2-hydroxy-3-phenylmethoxypropyl)piperidin-4-ol
CID 60632394
1-[(2S)-2-hydroxy-3-phenylmethoxypropyl]piperidin-4-one
CID 95357977

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol?
The IUPAC name of 1-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol (CID 3769428) is 1-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol is CSc1ccccc1N1CCN(CC(O)COCc2ccccc2)CC1.
What is the InChIKey of 1-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol?
The InChIKey is SXRAQMXBIRCRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-26-21-10-6-5-9-20(21)23-13-11-22(12-14-23)15-19(24)17-25-16-18-7-3-2-4-8-18/h2-10,19,24H,11-17H2,1H3.
What are the key properties of 1-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol?
1-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol has a molecular weight of 372.53 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 3769428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).