(2R,3S,4S,5R)-6,6-bis(methylsulfanyl)hexane-1,2,3,4,5-pentol

C8H18O5S2 — CID 131852512

IUPAC(2R,3S,4S,5R)-6,6-bis(methylsulfanyl)hexane-1,2,3,4,5-pentol
SMILESCSC(SC)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C8H18O5S2/c1-14-8(15-2)7(13)6(12)5(11)4(10)3-9/h4-13H,3H2,1-2H3/t4-,5+,6+,7-/m1/s1
InChIKeyFKDYDJWEBMISBK-JRTVQGFMSA-N
MW258.36 g/mol
LogP-1.53
Rot. Bonds7

About (2R,3S,4S,5R)-6,6-bis(methylsulfanyl)hexane-1,2,3,4,5-pentol

(2R,3S,4S,5R)-6,6-bis(methylsulfanyl)hexane-1,2,3,4,5-pentol (PubChem CID 131852512) has the molecular formula C8H18O5S2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (2R,3S,4S,5R)-6,6-bis(methylsulfanyl)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-6,6-bis(methylsulfanyl)hexane-1,2,3,4,5-pentol
PubChem CID131852512
Molecular FormulaC8H18O5S2
Molecular Weight258.36 g/mol
Exact Mass258.06
IUPAC Name(2R,3S,4S,5R)-6,6-bis(methylsulfanyl)hexane-1,2,3,4,5-pentol
SMILESCSC(SC)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C8H18O5S2/c1-14-8(15-2)7(13)6(12)5(11)4(10)3-9/h4-13H,3H2,1-2H3/t4-,5+,6+,7-/m1/s1
InChIKeyFKDYDJWEBMISBK-JRTVQGFMSA-N
XLogP-1.53
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 5-1.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R,6R,7S)-8,8-bis(ethylsulfanyl)octane-1,2,3,4,5,6,7-heptol
CID 121012727
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
hexane-1,2,3,4,5,6-hexol;methanol
CID 174767977
heptane-1,2,3,4,5,6,7-heptol;hydrochloride
CID 126649386
heptane-1,2,3,4,5,6,7-heptol;hydroiodide
CID 126649290
(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,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
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron
CID 173421469
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;methane
CID 155195650
CID 87266813
CID 87266813
CID 158428296
CID 158428296

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-6,6-bis(methylsulfanyl)hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3S,4S,5R)-6,6-bis(methylsulfanyl)hexane-1,2,3,4,5-pentol (CID 131852512) is (2R,3S,4S,5R)-6,6-bis(methylsulfanyl)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3S,4S,5R)-6,6-bis(methylsulfanyl)hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3S,4S,5R)-6,6-bis(methylsulfanyl)hexane-1,2,3,4,5-pentol is CSC(SC)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4S,5R)-6,6-bis(methylsulfanyl)hexane-1,2,3,4,5-pentol?
The InChIKey is FKDYDJWEBMISBK-JRTVQGFMSA-N. The full InChI is InChI=1S/C8H18O5S2/c1-14-8(15-2)7(13)6(12)5(11)4(10)3-9/h4-13H,3H2,1-2H3/t4-,5+,6+,7-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-6,6-bis(methylsulfanyl)hexane-1,2,3,4,5-pentol?
(2R,3S,4S,5R)-6,6-bis(methylsulfanyl)hexane-1,2,3,4,5-pentol has a molecular weight of 258.36 g/mol, XLogP of -1.53, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-6,6-bis(methylsulfanyl)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 131852512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).