(2S,3R,4S,5R,6R)-2-[4-(3-aminophenyl)butylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C16H25NO5S — CID 67578533

IUPAC(2S,3R,4S,5R,6R)-2-[4-(3-aminophenyl)butylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNc1cccc(CCCCS[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C16H25NO5S/c17-11-6-3-5-10(8-11)4-1-2-7-23-16-15(21)14(20)13(19)12(9-18)22-16/h3,5-6,8,12-16,18-21H,1-2,4,7,9,17H2/t12-,13+,14+,15-,16+/m1/s1
InChIKeyVNOWNYPQMDHSRS-CWVYHPPDSA-N
MW343.45 g/mol
LogP0.12
Rot. Bonds7

About (2S,3R,4S,5R,6R)-2-[4-(3-aminophenyl)butylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[4-(3-aminophenyl)butylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 67578533) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[4-(3-aminophenyl)butylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[4-(3-aminophenyl)butylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID67578533
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Name(2S,3R,4S,5R,6R)-2-[4-(3-aminophenyl)butylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNc1cccc(CCCCS[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C16H25NO5S/c17-11-6-3-5-10(8-11)4-1-2-7-23-16-15(21)14(20)13(19)12(9-18)22-16/h3,5-6,8,12-16,18-21H,1-2,4,7,9,17H2/t12-,13+,14+,15-,16+/m1/s1
InChIKeyVNOWNYPQMDHSRS-CWVYHPPDSA-N
XLogP0.12
TPSA116.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 50.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R,6R)-2-[4-(3-aminophenyl)butylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,5R)-2-[(4-aminophenyl)methylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163285499
(2S,3S,4S,5S,6R)-2-(7-aminoheptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22812662
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-sulfanylbutylsulfanyl)oxane-3,4,5-triol
CID 101204867
(3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67114130
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol
CID 125463194
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecylsulfanyloxane-3,4,5-triol
CID 10623374
3-(3-aminophenyl)propan-1-ol
CID 10103334
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-octylsulfanyloxolane-3,4-diol
CID 91696361
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-propylsulfanyloxane-3,4,5-triol
CID 14775982
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methylsulfanyl]oxane-3,4,5-triol
CID 175595528
(2R,3S,4S,5S,6R)-2-[6-(dimethylamino)hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90672917
(1S,3R,5R,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42S,43R,44S,45S,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,39,41,43,45,47,49-heptakis[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol
CID 135855608

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[4-(3-aminophenyl)butylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[4-(3-aminophenyl)butylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 67578533) is (2S,3R,4S,5R,6R)-2-[4-(3-aminophenyl)butylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[4-(3-aminophenyl)butylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[4-(3-aminophenyl)butylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Nc1cccc(CCCCS[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[4-(3-aminophenyl)butylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VNOWNYPQMDHSRS-CWVYHPPDSA-N. The full InChI is InChI=1S/C16H25NO5S/c17-11-6-3-5-10(8-11)4-1-2-7-23-16-15(21)14(20)13(19)12(9-18)22-16/h3,5-6,8,12-16,18-21H,1-2,4,7,9,17H2/t12-,13+,14+,15-,16+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[4-(3-aminophenyl)butylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[4-(3-aminophenyl)butylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 343.45 g/mol, XLogP of 0.12, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[4-(3-aminophenyl)butylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 67578533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).