(1R,5S)-4-amino-5-(2-hydroxyethoxy)-1-methoxy-1-sulfanylhexan-2-ol

C9H21NO4S — CID 174024352

IUPAC(1R,5S)-4-amino-5-(2-hydroxyethoxy)-1-methoxy-1-sulfanylhexan-2-ol
SMILESCO[C@H](S)C(O)CC(N)[C@H](C)OCCO
InChIInChI=1S/C9H21NO4S/c1-6(14-4-3-11)7(10)5-8(12)9(15)13-2/h6-9,11-12,15H,3-5,10H2,1-2H3/t6-,7?,8?,9+/m0/s1
InChIKeyOMOIJPYSLGUULH-DFAZKQQPSA-N
MW239.34 g/mol
LogP-0.64
Rot. Bonds8

About (1R,5S)-4-amino-5-(2-hydroxyethoxy)-1-methoxy-1-sulfanylhexan-2-ol

(1R,5S)-4-amino-5-(2-hydroxyethoxy)-1-methoxy-1-sulfanylhexan-2-ol (PubChem CID 174024352) has the molecular formula C9H21NO4S and a molecular weight of 239.34 g/mol. Its IUPAC name is (1R,5S)-4-amino-5-(2-hydroxyethoxy)-1-methoxy-1-sulfanylhexan-2-ol.

Molecular Properties

Compound Name(1R,5S)-4-amino-5-(2-hydroxyethoxy)-1-methoxy-1-sulfanylhexan-2-ol
PubChem CID174024352
Molecular FormulaC9H21NO4S
Molecular Weight239.34 g/mol
Exact Mass239.12
IUPAC Name(1R,5S)-4-amino-5-(2-hydroxyethoxy)-1-methoxy-1-sulfanylhexan-2-ol
SMILESCO[C@H](S)C(O)CC(N)[C@H](C)OCCO
InChIInChI=1S/C9H21NO4S/c1-6(14-4-3-11)7(10)5-8(12)9(15)13-2/h6-9,11-12,15H,3-5,10H2,1-2H3/t6-,7?,8?,9+/m0/s1
InChIKeyOMOIJPYSLGUULH-DFAZKQQPSA-N
XLogP-0.64
TPSA84.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminobutan-2-yloxy)ethanol
CID 142952551
2-[3-(2-hydroxyethoxy)butan-2-yloxy]ethanol
CID 14291300
2-(2-hydroxyethoxy)propane-1,1-diol
CID 159544993
3-amino-2-(2-hydroxyethoxy)butan-1-ol
CID 134265576
2-[hydroxy(methoxy)methoxy]ethanol
CID 88839058
2-[(2S)-3-methylpentan-2-yl]oxyethanol
CID 91428626
3-amino-5-methoxyhexane-1,4-diol
CID 142060035
(2S,4S,5S)-5-aminohexane-2,4-diol
CID 88882738
methyl 2-(2-hydroxyethoxy)propanoate
CID 15099863
3-(3-methylbutan-2-yloxy)propan-1-ol
CID 58556710
lanthanum;2-methoxyethanol;propan-2-ol
CID 161158701
(2S)-2-(2-hydroxyethoxy)propan-1-ol
CID 87093044

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-4-amino-5-(2-hydroxyethoxy)-1-methoxy-1-sulfanylhexan-2-ol?
The IUPAC name of (1R,5S)-4-amino-5-(2-hydroxyethoxy)-1-methoxy-1-sulfanylhexan-2-ol (CID 174024352) is (1R,5S)-4-amino-5-(2-hydroxyethoxy)-1-methoxy-1-sulfanylhexan-2-ol.
What is the SMILES notation for (1R,5S)-4-amino-5-(2-hydroxyethoxy)-1-methoxy-1-sulfanylhexan-2-ol?
The canonical SMILES for (1R,5S)-4-amino-5-(2-hydroxyethoxy)-1-methoxy-1-sulfanylhexan-2-ol is CO[C@H](S)C(O)CC(N)[C@H](C)OCCO.
What is the InChIKey of (1R,5S)-4-amino-5-(2-hydroxyethoxy)-1-methoxy-1-sulfanylhexan-2-ol?
The InChIKey is OMOIJPYSLGUULH-DFAZKQQPSA-N. The full InChI is InChI=1S/C9H21NO4S/c1-6(14-4-3-11)7(10)5-8(12)9(15)13-2/h6-9,11-12,15H,3-5,10H2,1-2H3/t6-,7?,8?,9+/m0/s1.
What are the key properties of (1R,5S)-4-amino-5-(2-hydroxyethoxy)-1-methoxy-1-sulfanylhexan-2-ol?
(1R,5S)-4-amino-5-(2-hydroxyethoxy)-1-methoxy-1-sulfanylhexan-2-ol has a molecular weight of 239.34 g/mol, XLogP of -0.64, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-4-amino-5-(2-hydroxyethoxy)-1-methoxy-1-sulfanylhexan-2-ol is sourced from PubChem (CID 174024352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).