3-amino-1-(4-hydroxybutan-2-ylsulfanyl)-4-phenylbutan-2-ol

C14H23NO2S — CID 66139079

IUPAC3-amino-1-(4-hydroxybutan-2-ylsulfanyl)-4-phenylbutan-2-ol
SMILESCC(CCO)SCC(O)C(N)Cc1ccccc1
InChIInChI=1S/C14H23NO2S/c1-11(7-8-16)18-10-14(17)13(15)9-12-5-3-2-4-6-12/h2-6,11,13-14,16-17H,7-10,15H2,1H3
InChIKeyJFVKVZODMCOLGN-UHFFFAOYSA-N
MW269.41 g/mol
LogP1.42
Rot. Bonds8

About 3-amino-1-(4-hydroxybutan-2-ylsulfanyl)-4-phenylbutan-2-ol

3-amino-1-(4-hydroxybutan-2-ylsulfanyl)-4-phenylbutan-2-ol (PubChem CID 66139079) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 3-amino-1-(4-hydroxybutan-2-ylsulfanyl)-4-phenylbutan-2-ol.

Molecular Properties

Compound Name3-amino-1-(4-hydroxybutan-2-ylsulfanyl)-4-phenylbutan-2-ol
PubChem CID66139079
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name3-amino-1-(4-hydroxybutan-2-ylsulfanyl)-4-phenylbutan-2-ol
SMILESCC(CCO)SCC(O)C(N)Cc1ccccc1
InChIInChI=1S/C14H23NO2S/c1-11(7-8-16)18-10-14(17)13(15)9-12-5-3-2-4-6-12/h2-6,11,13-14,16-17H,7-10,15H2,1H3
InChIKeyJFVKVZODMCOLGN-UHFFFAOYSA-N
XLogP1.42
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-amino-4-phenylbutane-1,2-diol
CID 11789833
(2S,3S)-3-amino-4-phenylbutane-1,2-diol;hydrochloride
CID 139714865
(3S,4R)-5-phenylpentane-1,3,4-triol
CID 118708003
(2S,3R)-2-amino-1-phenyloctadecan-3-ol
CID 118735812
(2S,3S,5S)-2-amino-1-phenyl-5-propan-2-ylhept-6-en-3-ol
CID 57225946
(2S,3S,5R)-2,5-diamino-1,6-diphenylhexan-3-ol
CID 22885973
(2R,3R)-3-amino-1-chloro-4-phenylbutan-2-ol
CID 89399982
(2S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol
CID 154522413
(2S,3S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol
CID 10514918
(2R)-3-methyl-1-phenylbutan-2-amine
CID 11390020
λ2-plumbane;1-phenylpropan-2-amine
CID 174896483
(2S,3R,4S)-2-amino-6-methyl-1-phenylheptane-3,4-diol
CID 10585964

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-hydroxybutan-2-ylsulfanyl)-4-phenylbutan-2-ol?
The IUPAC name of 3-amino-1-(4-hydroxybutan-2-ylsulfanyl)-4-phenylbutan-2-ol (CID 66139079) is 3-amino-1-(4-hydroxybutan-2-ylsulfanyl)-4-phenylbutan-2-ol.
What is the SMILES notation for 3-amino-1-(4-hydroxybutan-2-ylsulfanyl)-4-phenylbutan-2-ol?
The canonical SMILES for 3-amino-1-(4-hydroxybutan-2-ylsulfanyl)-4-phenylbutan-2-ol is CC(CCO)SCC(O)C(N)Cc1ccccc1.
What is the InChIKey of 3-amino-1-(4-hydroxybutan-2-ylsulfanyl)-4-phenylbutan-2-ol?
The InChIKey is JFVKVZODMCOLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-11(7-8-16)18-10-14(17)13(15)9-12-5-3-2-4-6-12/h2-6,11,13-14,16-17H,7-10,15H2,1H3.
What are the key properties of 3-amino-1-(4-hydroxybutan-2-ylsulfanyl)-4-phenylbutan-2-ol?
3-amino-1-(4-hydroxybutan-2-ylsulfanyl)-4-phenylbutan-2-ol has a molecular weight of 269.41 g/mol, XLogP of 1.42, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-hydroxybutan-2-ylsulfanyl)-4-phenylbutan-2-ol is sourced from PubChem (CID 66139079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).