5-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]hexane-1,3-diol;hydrochloride

C25H29Cl2NO3S — CID 69468922

IUPAC5-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]hexane-1,3-diol;hydrochloride
SMILESCC(N)(CC(O)CCO)c1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl.Cl
InChIInChI=1S/C25H28ClNO3S.ClH/c1-25(27,16-19(29)12-13-28)23-11-10-22(15-24(23)26)31-21-9-5-8-20(14-21)30-17-18-6-3-2-4-7-18;/h2-11,14-15,19,28-29H,12-13,16-17,27H2,1H3;1H
InChIKeyBWMVSUCNXYARGF-UHFFFAOYSA-N
MW494.48 g/mol
LogP5.80
Rot. Bonds10

About 5-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]hexane-1,3-diol;hydrochloride

5-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]hexane-1,3-diol;hydrochloride (PubChem CID 69468922) has the molecular formula C25H29Cl2NO3S and a molecular weight of 494.48 g/mol. Its IUPAC name is 5-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]hexane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name5-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]hexane-1,3-diol;hydrochloride
PubChem CID69468922
Molecular FormulaC25H29Cl2NO3S
Molecular Weight494.48 g/mol
Exact Mass493.12
IUPAC Name5-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]hexane-1,3-diol;hydrochloride
SMILESCC(N)(CC(O)CCO)c1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl.Cl
InChIInChI=1S/C25H28ClNO3S.ClH/c1-25(27,16-19(29)12-13-28)23-11-10-22(15-24(23)26)31-21-9-5-8-20(14-21)30-17-18-6-3-2-4-7-18;/h2-11,14-15,19,28-29H,12-13,16-17,27H2,1H3;1H
InChIKeyBWMVSUCNXYARGF-UHFFFAOYSA-N
XLogP5.80
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.48
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]hexane-1,3-diol
CID 68671243
5-amino-5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol;hydrochloride
CID 68515419
5-amino-5-[4-(3-phenylmethoxyphenoxy)phenyl]hexane-1,3-diol
CID 68518561
[(2S)-2-amino-2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-hydroxypropyl] dihydrogen phosphate
CID 134597140
1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-1-ol
CID 141165630
3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propan-1-ol
CID 59837293
2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride
CID 23078200
[2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate
CID 58672855
(E)-3-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]pent-2-en-1-ol;hydrochloride
CID 23078219
5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate
CID 161057926
[(2R)-2-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 51529911
1-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethanone
CID 58014066

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]hexane-1,3-diol;hydrochloride?
The IUPAC name of 5-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]hexane-1,3-diol;hydrochloride (CID 69468922) is 5-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]hexane-1,3-diol;hydrochloride.
What is the SMILES notation for 5-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]hexane-1,3-diol;hydrochloride?
The canonical SMILES for 5-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]hexane-1,3-diol;hydrochloride is CC(N)(CC(O)CCO)c1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl.Cl.
What is the InChIKey of 5-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]hexane-1,3-diol;hydrochloride?
The InChIKey is BWMVSUCNXYARGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO3S.ClH/c1-25(27,16-19(29)12-13-28)23-11-10-22(15-24(23)26)31-21-9-5-8-20(14-21)30-17-18-6-3-2-4-7-18;/h2-11,14-15,19,28-29H,12-13,16-17,27H2,1H3;1H.
What are the key properties of 5-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]hexane-1,3-diol;hydrochloride?
5-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]hexane-1,3-diol;hydrochloride has a molecular weight of 494.48 g/mol, XLogP of 5.80, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]hexane-1,3-diol;hydrochloride is sourced from PubChem (CID 69468922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).