3-(aminomethyl)-6-(4-tert-butylphenyl)sulfanylhexan-3-ol

C17H29NOS — CID 106811630

IUPAC3-(aminomethyl)-6-(4-tert-butylphenyl)sulfanylhexan-3-ol
SMILESCCC(O)(CN)CCCSc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H29NOS/c1-5-17(19,13-18)11-6-12-20-15-9-7-14(8-10-15)16(2,3)4/h7-10,19H,5-6,11-13,18H2,1-4H3
InChIKeyWUHPMGMYJSRTPS-UHFFFAOYSA-N
MW295.49 g/mol
LogP3.96
Rot. Bonds7

About 3-(aminomethyl)-6-(4-tert-butylphenyl)sulfanylhexan-3-ol

3-(aminomethyl)-6-(4-tert-butylphenyl)sulfanylhexan-3-ol (PubChem CID 106811630) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is 3-(aminomethyl)-6-(4-tert-butylphenyl)sulfanylhexan-3-ol.

Molecular Properties

Compound Name3-(aminomethyl)-6-(4-tert-butylphenyl)sulfanylhexan-3-ol
PubChem CID106811630
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC Name3-(aminomethyl)-6-(4-tert-butylphenyl)sulfanylhexan-3-ol
SMILESCCC(O)(CN)CCCSc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H29NOS/c1-5-17(19,13-18)11-6-12-20-15-9-7-14(8-10-15)16(2,3)4/h7-10,19H,5-6,11-13,18H2,1-4H3
InChIKeyWUHPMGMYJSRTPS-UHFFFAOYSA-N
XLogP3.96
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Aminomethyl)-6-(2-fluorophenyl)sulfanylhexan-3-ol
CID 106811615
3-(Aminomethyl)-6-(4-fluorophenyl)sulfanylhexan-3-ol
CID 113879748
3-(Aminomethyl)-6-(3-fluorophenyl)sulfanylhexan-3-ol
CID 113879755
1-(4-Tert-butylphenyl)sulfanyl-2-methylpropan-2-ol
CID 60880312
2-(4-t-Butylphenylthio)ethylamine
CID 13682092
1-Amino-3-(4-tert-butylphenyl)sulfanylpropan-1-ol
CID 19356301
1-Amino-2-(benzylsulfanylmethyl)pentan-2-ol
CID 20455201
4-Amino-3-methyl-2-[4-(3-methylbutylsulfanyl)phenyl]butan-2-ol
CID 20572793
3-Amino-1-(4-cyclohexylsulfanylphenyl)-2-methyl-1-phenylpropan-2-ol
CID 20572815
1-Amino-3-(4-cyclohexylsulfanylphenyl)-2-methylpropan-2-ol
CID 20572823
1-Amino-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-2-ol
CID 20572833
2-Methyl-1-(methylamino)-3-[4-(3-methylbutylsulfanyl)phenyl]butan-2-ol
CID 20572856

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-(4-tert-butylphenyl)sulfanylhexan-3-ol?
The IUPAC name of 3-(aminomethyl)-6-(4-tert-butylphenyl)sulfanylhexan-3-ol (CID 106811630) is 3-(aminomethyl)-6-(4-tert-butylphenyl)sulfanylhexan-3-ol.
What is the SMILES notation for 3-(aminomethyl)-6-(4-tert-butylphenyl)sulfanylhexan-3-ol?
The canonical SMILES for 3-(aminomethyl)-6-(4-tert-butylphenyl)sulfanylhexan-3-ol is CCC(O)(CN)CCCSc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(aminomethyl)-6-(4-tert-butylphenyl)sulfanylhexan-3-ol?
The InChIKey is WUHPMGMYJSRTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NOS/c1-5-17(19,13-18)11-6-12-20-15-9-7-14(8-10-15)16(2,3)4/h7-10,19H,5-6,11-13,18H2,1-4H3.
What are the key properties of 3-(aminomethyl)-6-(4-tert-butylphenyl)sulfanylhexan-3-ol?
3-(aminomethyl)-6-(4-tert-butylphenyl)sulfanylhexan-3-ol has a molecular weight of 295.49 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-(4-tert-butylphenyl)sulfanylhexan-3-ol is sourced from PubChem (CID 106811630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).