(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-5-methylhexan-2-ol;hydrochloride

C17H30ClNOS — CID 171271234

IUPAC(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-5-methylhexan-2-ol;hydrochloride
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1ccccc1SC(C)(C)C.Cl
InChIInChI=1S/C17H29NOS.ClH/c1-12(2)10-11-14(19)16(18)13-8-6-7-9-15(13)20-17(3,4)5;/h6-9,12,14,16,19H,10-11,18H2,1-5H3;1H/t14-,16+;/m1./s1
InChIKeyXWZNRGJALKHCHR-XMZRARIVSA-N
MW331.95 g/mol
LogP4.80
Rot. Bonds6

About (1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-5-methylhexan-2-ol;hydrochloride

(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-5-methylhexan-2-ol;hydrochloride (PubChem CID 171271234) has the molecular formula C17H30ClNOS and a molecular weight of 331.95 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-5-methylhexan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-5-methylhexan-2-ol;hydrochloride
PubChem CID171271234
Molecular FormulaC17H30ClNOS
Molecular Weight331.95 g/mol
Exact Mass331.17
IUPAC Name(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-5-methylhexan-2-ol;hydrochloride
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1ccccc1SC(C)(C)C.Cl
InChIInChI=1S/C17H29NOS.ClH/c1-12(2)10-11-14(19)16(18)13-8-6-7-9-15(13)20-17(3,4)5;/h6-9,12,14,16,19H,10-11,18H2,1-5H3;1H/t14-,16+;/m1./s1
InChIKeyXWZNRGJALKHCHR-XMZRARIVSA-N
XLogP4.80
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.95
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)propan-2-ol
CID 171271209
(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-3-methylbutan-2-ol
CID 171271221
(1R)-1-(2-tert-butylsulfanylphenyl)-2,2-difluoroethanamine;hydrochloride
CID 171244579
(1R,2S)-1-amino-1-(2-iodophenyl)-5-methylhexan-2-ol
CID 171264246
(1R,2S)-1-amino-5-methyl-1-(2-nitrophenyl)hexan-2-ol;hydrochloride
CID 171260885
(3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propan-1-ol;hydrochloride
CID 171234540
(1R,2S)-1-amino-5-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]hexan-2-ol;hydrochloride
CID 171263629
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzonitrile
CID 171261657
(1R,2S)-1-amino-1-(2-ethoxyphenyl)-5-methylhexan-2-ol
CID 171261737
(1S,2R)-1-amino-1-(2,3-dichlorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171268023
(1S)-1-(2-tert-butylsulfanylphenyl)propane-1,3-diamine
CID 171234486
(1S,2R)-1-amino-5-methyl-1-phenanthren-9-ylhexan-2-ol;hydrochloride
CID 171270487

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-5-methylhexan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-5-methylhexan-2-ol;hydrochloride (CID 171271234) is (1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-5-methylhexan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-5-methylhexan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-5-methylhexan-2-ol;hydrochloride is CC(C)CC[C@@H](O)[C@@H](N)c1ccccc1SC(C)(C)C.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-5-methylhexan-2-ol;hydrochloride?
The InChIKey is XWZNRGJALKHCHR-XMZRARIVSA-N. The full InChI is InChI=1S/C17H29NOS.ClH/c1-12(2)10-11-14(19)16(18)13-8-6-7-9-15(13)20-17(3,4)5;/h6-9,12,14,16,19H,10-11,18H2,1-5H3;1H/t14-,16+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-5-methylhexan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-5-methylhexan-2-ol;hydrochloride has a molecular weight of 331.95 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-5-methylhexan-2-ol;hydrochloride is sourced from PubChem (CID 171271234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).