(2R,3R,4R,5R)-6-(2-sulfanylethylamino)hexane-1,2,3,4,5-pentol

C8H19NO5S — CID 11601181

IUPAC(2R,3R,4R,5R)-6-(2-sulfanylethylamino)hexane-1,2,3,4,5-pentol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CNCCS
InChIInChI=1S/C8H19NO5S/c10-4-6(12)8(14)7(13)5(11)3-9-1-2-15/h5-15H,1-4H2/t5-,6-,7-,8-/m1/s1
InChIKeyVMLQRYLBEXRJIK-WCTZXXKLSA-N
MW241.31 g/mol
LogP-3.06
Rot. Bonds8

About (2R,3R,4R,5R)-6-(2-sulfanylethylamino)hexane-1,2,3,4,5-pentol

(2R,3R,4R,5R)-6-(2-sulfanylethylamino)hexane-1,2,3,4,5-pentol (PubChem CID 11601181) has the molecular formula C8H19NO5S and a molecular weight of 241.31 g/mol. Its IUPAC name is (2R,3R,4R,5R)-6-(2-sulfanylethylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-6-(2-sulfanylethylamino)hexane-1,2,3,4,5-pentol
PubChem CID11601181
Molecular FormulaC8H19NO5S
Molecular Weight241.31 g/mol
Exact Mass241.10
IUPAC Name(2R,3R,4R,5R)-6-(2-sulfanylethylamino)hexane-1,2,3,4,5-pentol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CNCCS
InChIInChI=1S/C8H19NO5S/c10-4-6(12)8(14)7(13)5(11)3-9-1-2-15/h5-15H,1-4H2/t5-,6-,7-,8-/m1/s1
InChIKeyVMLQRYLBEXRJIK-WCTZXXKLSA-N
XLogP-3.06
TPSA113.18 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500241.31
LogP ≤ 5-3.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

7-(3-methylbutylamino)heptane-1,2,3,4,5,6-hexol
CID 146519465
(2S,3S,4S,5R)-6-(butylamino)hexane-1,2,3,4,5-pentol
CID 16738764
(2R,3R,4R,5S)-6-(19-hydroxynonadecylamino)hexane-1,2,3,4,5-pentol
CID 139633655
(2R,3R,4R,5S)-6-(hexylamino)hexane-1,2,3,4,5-pentol;6-(hexylamino)hexane-1,2,3,4,5-pentol
CID 159342301
(2R,3R,4R,5R)-6-(tetradecylamino)hexane-1,2,3,4,5-pentol
CID 154326806
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
heptane-1,2,3,4,5,6,7-heptol;hydrochloride
CID 126649386
heptane-1,2,3,4,5,6,7-heptol;hydroiodide
CID 126649290
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,3R,4R,5S)-6-[3-(diethylamino)propylamino]hexane-1,2,3,4,5-pentol
CID 22797316

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-6-(2-sulfanylethylamino)hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4R,5R)-6-(2-sulfanylethylamino)hexane-1,2,3,4,5-pentol (CID 11601181) is (2R,3R,4R,5R)-6-(2-sulfanylethylamino)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4R,5R)-6-(2-sulfanylethylamino)hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4R,5R)-6-(2-sulfanylethylamino)hexane-1,2,3,4,5-pentol is OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CNCCS.
What is the InChIKey of (2R,3R,4R,5R)-6-(2-sulfanylethylamino)hexane-1,2,3,4,5-pentol?
The InChIKey is VMLQRYLBEXRJIK-WCTZXXKLSA-N. The full InChI is InChI=1S/C8H19NO5S/c10-4-6(12)8(14)7(13)5(11)3-9-1-2-15/h5-15H,1-4H2/t5-,6-,7-,8-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-6-(2-sulfanylethylamino)hexane-1,2,3,4,5-pentol?
(2R,3R,4R,5R)-6-(2-sulfanylethylamino)hexane-1,2,3,4,5-pentol has a molecular weight of 241.31 g/mol, XLogP of -3.06, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-6-(2-sulfanylethylamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 11601181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).