(E,2R)-2-amino-4-tridecylsulfanylbut-3-en-1-ol

C17H35NOS — CID 71576268

IUPAC(E,2R)-2-amino-4-tridecylsulfanylbut-3-en-1-ol
SMILESCCCCCCCCCCCCCS/C=C/[C@@H](N)CO
InChIInChI=1S/C17H35NOS/c1-2-3-4-5-6-7-8-9-10-11-12-14-20-15-13-17(18)16-19/h13,15,17,19H,2-12,14,16,18H2,1H3/b15-13+/t17-/m1/s1
InChIKeyITSVTNWZXAHSAR-LCJXNMAOSA-N
MW301.54 g/mol
LogP4.86
Rot. Bonds15

About (E,2R)-2-amino-4-tridecylsulfanylbut-3-en-1-ol

(E,2R)-2-amino-4-tridecylsulfanylbut-3-en-1-ol (PubChem CID 71576268) has the molecular formula C17H35NOS and a molecular weight of 301.54 g/mol. Its IUPAC name is (E,2R)-2-amino-4-tridecylsulfanylbut-3-en-1-ol.

Molecular Properties

Compound Name(E,2R)-2-amino-4-tridecylsulfanylbut-3-en-1-ol
PubChem CID71576268
Molecular FormulaC17H35NOS
Molecular Weight301.54 g/mol
Exact Mass301.24
IUPAC Name(E,2R)-2-amino-4-tridecylsulfanylbut-3-en-1-ol
SMILESCCCCCCCCCCCCCS/C=C/[C@@H](N)CO
InChIInChI=1S/C17H35NOS/c1-2-3-4-5-6-7-8-9-10-11-12-14-20-15-13-17(18)16-19/h13,15,17,19H,2-12,14,16,18H2,1H3/b15-13+/t17-/m1/s1
InChIKeyITSVTNWZXAHSAR-LCJXNMAOSA-N
XLogP4.86
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.54
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E,2R)-1-hydroxy-4-tridecylsulfanylbut-3-en-2-yl]dodecanamide
CID 150516260
3-hexylsulfanylprop-2-en-1-ol
CID 54232710
2-amino-2-decylsulfanylethanol
CID 54510008
1-[(Z)-prop-1-enyl]sulfanylpentane
CID 143331844
[(E)-3-hexylsulfanylprop-2-enyl] acetate
CID 14821665
ethanol;heptane;propan-2-amine
CID 87057720
2-aminononadecan-1-ol
CID 87201322
(2S)-2-aminoundecan-1-ol
CID 98129192
methanamine;tris(octane)
CID 173014836
decane;methanamine
CID 159574300
methanamine;octane
CID 174301406
methanamine;nonane
CID 155694820

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-amino-4-tridecylsulfanylbut-3-en-1-ol?
The IUPAC name of (E,2R)-2-amino-4-tridecylsulfanylbut-3-en-1-ol (CID 71576268) is (E,2R)-2-amino-4-tridecylsulfanylbut-3-en-1-ol.
What is the SMILES notation for (E,2R)-2-amino-4-tridecylsulfanylbut-3-en-1-ol?
The canonical SMILES for (E,2R)-2-amino-4-tridecylsulfanylbut-3-en-1-ol is CCCCCCCCCCCCCS/C=C/[C@@H](N)CO.
What is the InChIKey of (E,2R)-2-amino-4-tridecylsulfanylbut-3-en-1-ol?
The InChIKey is ITSVTNWZXAHSAR-LCJXNMAOSA-N. The full InChI is InChI=1S/C17H35NOS/c1-2-3-4-5-6-7-8-9-10-11-12-14-20-15-13-17(18)16-19/h13,15,17,19H,2-12,14,16,18H2,1H3/b15-13+/t17-/m1/s1.
What are the key properties of (E,2R)-2-amino-4-tridecylsulfanylbut-3-en-1-ol?
(E,2R)-2-amino-4-tridecylsulfanylbut-3-en-1-ol has a molecular weight of 301.54 g/mol, XLogP of 4.86, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-amino-4-tridecylsulfanylbut-3-en-1-ol is sourced from PubChem (CID 71576268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).