(2S,3S,4S,5S)-1,6-bis(octylsulfanyl)hexane-2,3,4,5-tetrol

C22H46O4S2 — CID 11123044

IUPAC(2S,3S,4S,5S)-1,6-bis(octylsulfanyl)hexane-2,3,4,5-tetrol
SMILESCCCCCCCCSC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CSCCCCCCCC
InChIInChI=1S/C22H46O4S2/c1-3-5-7-9-11-13-15-27-17-19(23)21(25)22(26)20(24)18-28-16-14-12-10-8-6-4-2/h19-26H,3-18H2,1-2H3/t19-,20-,21-,22-/m1/s1
InChIKeyQSMQTHNJAPNXJX-GXRSIYKFSA-N
MW438.74 g/mol
LogP4.62
Rot. Bonds21

About (2S,3S,4S,5S)-1,6-bis(octylsulfanyl)hexane-2,3,4,5-tetrol

(2S,3S,4S,5S)-1,6-bis(octylsulfanyl)hexane-2,3,4,5-tetrol (PubChem CID 11123044) has the molecular formula C22H46O4S2 and a molecular weight of 438.74 g/mol. Its IUPAC name is (2S,3S,4S,5S)-1,6-bis(octylsulfanyl)hexane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-1,6-bis(octylsulfanyl)hexane-2,3,4,5-tetrol
PubChem CID11123044
Molecular FormulaC22H46O4S2
Molecular Weight438.74 g/mol
Exact Mass438.28
IUPAC Name(2S,3S,4S,5S)-1,6-bis(octylsulfanyl)hexane-2,3,4,5-tetrol
SMILESCCCCCCCCSC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CSCCCCCCCC
InChIInChI=1S/C22H46O4S2/c1-3-5-7-9-11-13-15-27-17-19(23)21(25)22(26)20(24)18-28-16-14-12-10-8-6-4-2/h19-26H,3-18H2,1-2H3/t19-,20-,21-,22-/m1/s1
InChIKeyQSMQTHNJAPNXJX-GXRSIYKFSA-N
XLogP4.62
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.74
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-6-octylsulfanylhexane-1,2,3,4,5-pentol
CID 131846529
(2R,3S,4S,5R)-6-nonylsulfanylhexane-1,2,3,4,5-pentol
CID 22212789
(2S,3R,4R)-5-decylsulfanylpentane-1,2,3,4-tetrol
CID 175685092
[(2S)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium
CID 98158206
[(2R)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium
CID 98158205
1-hexylsulfanyloctadecane
CID 21424485
1-hexylsulfanylicosane
CID 87077585
1-nonylsulfanyldodecane
CID 87077738
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-octadecylsulfanyloctacosane
CID 87077538
1-dodecylsulfanylicosane
CID 87077505
1-hexylsulfanyloctane
CID 15742910

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-1,6-bis(octylsulfanyl)hexane-2,3,4,5-tetrol?
The IUPAC name of (2S,3S,4S,5S)-1,6-bis(octylsulfanyl)hexane-2,3,4,5-tetrol (CID 11123044) is (2S,3S,4S,5S)-1,6-bis(octylsulfanyl)hexane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3S,4S,5S)-1,6-bis(octylsulfanyl)hexane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3S,4S,5S)-1,6-bis(octylsulfanyl)hexane-2,3,4,5-tetrol is CCCCCCCCSC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CSCCCCCCCC.
What is the InChIKey of (2S,3S,4S,5S)-1,6-bis(octylsulfanyl)hexane-2,3,4,5-tetrol?
The InChIKey is QSMQTHNJAPNXJX-GXRSIYKFSA-N. The full InChI is InChI=1S/C22H46O4S2/c1-3-5-7-9-11-13-15-27-17-19(23)21(25)22(26)20(24)18-28-16-14-12-10-8-6-4-2/h19-26H,3-18H2,1-2H3/t19-,20-,21-,22-/m1/s1.
What are the key properties of (2S,3S,4S,5S)-1,6-bis(octylsulfanyl)hexane-2,3,4,5-tetrol?
(2S,3S,4S,5S)-1,6-bis(octylsulfanyl)hexane-2,3,4,5-tetrol has a molecular weight of 438.74 g/mol, XLogP of 4.62, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-1,6-bis(octylsulfanyl)hexane-2,3,4,5-tetrol is sourced from PubChem (CID 11123044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).