2-[3-(dicyclohexylamino)propylsulfanyl]phenol;hydrochloride

C21H34ClNOS — CID 70617596

IUPAC2-[3-(dicyclohexylamino)propylsulfanyl]phenol;hydrochloride
SMILESCl.Oc1ccccc1SCCCN(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H33NOS.ClH/c23-20-14-7-8-15-21(20)24-17-9-16-22(18-10-3-1-4-11-18)19-12-5-2-6-13-19;/h7-8,14-15,18-19,23H,1-6,9-13,16-17H2;1H
InChIKeyWLQUXMRWHBYRHH-UHFFFAOYSA-N
MW384.03 g/mol
LogP6.26
Rot. Bonds7

About 2-[3-(dicyclohexylamino)propylsulfanyl]phenol;hydrochloride

2-[3-(dicyclohexylamino)propylsulfanyl]phenol;hydrochloride (PubChem CID 70617596) has the molecular formula C21H34ClNOS and a molecular weight of 384.03 g/mol. Its IUPAC name is 2-[3-(dicyclohexylamino)propylsulfanyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-[3-(dicyclohexylamino)propylsulfanyl]phenol;hydrochloride
PubChem CID70617596
Molecular FormulaC21H34ClNOS
Molecular Weight384.03 g/mol
Exact Mass383.20
IUPAC Name2-[3-(dicyclohexylamino)propylsulfanyl]phenol;hydrochloride
SMILESCl.Oc1ccccc1SCCCN(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H33NOS.ClH/c23-20-14-7-8-15-21(20)24-17-9-16-22(18-10-3-1-4-11-18)19-12-5-2-6-13-19;/h7-8,14-15,18-19,23H,1-6,9-13,16-17H2;1H
InChIKeyWLQUXMRWHBYRHH-UHFFFAOYSA-N
XLogP6.26
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.03
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3,3-diphenylpropyl(methyl)amino]propylsulfanyl]phenol
CID 70561741
2-(4-aminobutylsulfanyl)phenol
CID 84667847
2-(dicyclohexylamino)-1-phenylethanol
CID 10946557
N-(3-benzylsulfanylpropyl)-N',N'-dicyclohexylpropane-1,3-diamine
CID 118585143
2-(2-pyrrolidin-2-ylethylsulfanyl)phenol
CID 84688727
2-(2-hydroxyphenyl)sulfanylethyl-oxophosphanium
CID 123192052
2-(3-cyclopentyl-2-hydroxypropyl)sulfanylphenol
CID 103160778
N-cyclohexyl-N-methyl-N'-phenyl-N'-(3-phenylsulfanylpropyl)ethane-1,2-diamine
CID 118584837
3-(2-chlorophenyl)sulfanyl-N-cyclobutyl-N-(3-hydroxypropyl)propanamide
CID 102866178
2-(2-phenylethylsulfanyl)phenol
CID 10823369
2-(dicyclohexylamino)phenol
CID 138424304
N-methyl-N-(2-phenylsulfanylethyl)cyclohexanamine
CID 78962138

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dicyclohexylamino)propylsulfanyl]phenol;hydrochloride?
The IUPAC name of 2-[3-(dicyclohexylamino)propylsulfanyl]phenol;hydrochloride (CID 70617596) is 2-[3-(dicyclohexylamino)propylsulfanyl]phenol;hydrochloride.
What is the SMILES notation for 2-[3-(dicyclohexylamino)propylsulfanyl]phenol;hydrochloride?
The canonical SMILES for 2-[3-(dicyclohexylamino)propylsulfanyl]phenol;hydrochloride is Cl.Oc1ccccc1SCCCN(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 2-[3-(dicyclohexylamino)propylsulfanyl]phenol;hydrochloride?
The InChIKey is WLQUXMRWHBYRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NOS.ClH/c23-20-14-7-8-15-21(20)24-17-9-16-22(18-10-3-1-4-11-18)19-12-5-2-6-13-19;/h7-8,14-15,18-19,23H,1-6,9-13,16-17H2;1H.
What are the key properties of 2-[3-(dicyclohexylamino)propylsulfanyl]phenol;hydrochloride?
2-[3-(dicyclohexylamino)propylsulfanyl]phenol;hydrochloride has a molecular weight of 384.03 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dicyclohexylamino)propylsulfanyl]phenol;hydrochloride is sourced from PubChem (CID 70617596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).