[3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methanol

C18H22N2OS — CID 118753231

IUPAC[3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methanol
SMILESCc1cc(CO)ccc1Sc1ccccc1N1CCNCC1
InChIInChI=1S/C18H22N2OS/c1-14-12-15(13-21)6-7-17(14)22-18-5-3-2-4-16(18)20-10-8-19-9-11-20/h2-7,12,19,21H,8-11,13H2,1H3
InChIKeyINVFGIUFVDSKAT-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.05
Rot. Bonds4

About [3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methanol

[3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methanol (PubChem CID 118753231) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is [3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methanol.

Molecular Properties

Compound Name[3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methanol
PubChem CID118753231
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name[3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methanol
SMILESCc1cc(CO)ccc1Sc1ccccc1N1CCNCC1
InChIInChI=1S/C18H22N2OS/c1-14-12-15(13-21)6-7-17(14)22-18-5-3-2-4-16(18)20-10-8-19-9-11-20/h2-7,12,19,21H,8-11,13H2,1H3
InChIKeyINVFGIUFVDSKAT-UHFFFAOYSA-N
XLogP3.05
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Vortioxetine hydrochloride
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N,N-dimethyl-2-(2''-amino-4''-hydroxymethyl-phenylthio)-5-iodobenzylamine
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LU-AA34443
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[3-Amino-4-(2-methylaminomethyl-phenylsulfanyl)-phenyl]-methanol
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N,N-dimethyl-2-(2''-amino-4''-hydroxymethyl-phenylthio)-5-fluorobenzylamine
CID 24773804
Sodium 3-(2,4-dimethylphenyl)sulfanyl-4-piperazin-1-ylphenolate
CID 118753353
1-[2-(4-methyl-2-(111C)methylphenyl)sulfanylphenyl]piperazine
CID 86294757
Vortioxetine-D8
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[3-amino-4-[4-fluoro-2-[[methyl((111C)methyl)amino]methyl]phenyl]sulfanylphenyl]methanol
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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methanol?
The IUPAC name of [3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methanol (CID 118753231) is [3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methanol.
What is the SMILES notation for [3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methanol?
The canonical SMILES for [3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methanol is Cc1cc(CO)ccc1Sc1ccccc1N1CCNCC1.
What is the InChIKey of [3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methanol?
The InChIKey is INVFGIUFVDSKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-14-12-15(13-21)6-7-17(14)22-18-5-3-2-4-16(18)20-10-8-19-9-11-20/h2-7,12,19,21H,8-11,13H2,1H3.
What are the key properties of [3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methanol?
[3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methanol has a molecular weight of 314.45 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methanol is sourced from PubChem (CID 118753231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).