(2R,3S,4S,5R)-6-octylsulfanylhexane-1,2,3,4,5-pentol

C14H30O5S — CID 131846529

IUPAC(2R,3S,4S,5R)-6-octylsulfanylhexane-1,2,3,4,5-pentol
SMILESCCCCCCCCSC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C14H30O5S/c1-2-3-4-5-6-7-8-20-10-12(17)14(19)13(18)11(16)9-15/h11-19H,2-10H2,1H3/t11-,12+,13+,14-/m1/s1
InChIKeyXWTHIAAGGRZLIS-ZOBORPQBSA-N
MW310.46 g/mol
LogP0.52
Rot. Bonds13

About (2R,3S,4S,5R)-6-octylsulfanylhexane-1,2,3,4,5-pentol

(2R,3S,4S,5R)-6-octylsulfanylhexane-1,2,3,4,5-pentol (PubChem CID 131846529) has the molecular formula C14H30O5S and a molecular weight of 310.46 g/mol. Its IUPAC name is (2R,3S,4S,5R)-6-octylsulfanylhexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-6-octylsulfanylhexane-1,2,3,4,5-pentol
PubChem CID131846529
Molecular FormulaC14H30O5S
Molecular Weight310.46 g/mol
Exact Mass310.18
IUPAC Name(2R,3S,4S,5R)-6-octylsulfanylhexane-1,2,3,4,5-pentol
SMILESCCCCCCCCSC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C14H30O5S/c1-2-3-4-5-6-7-8-20-10-12(17)14(19)13(18)11(16)9-15/h11-19H,2-10H2,1H3/t11-,12+,13+,14-/m1/s1
InChIKeyXWTHIAAGGRZLIS-ZOBORPQBSA-N
XLogP0.52
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 50.52
H-Bond Donors ≤ 55
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-nonylsulfanylhexane-1,2,3,4,5-pentol
CID 22212789
(2S,3R,4R)-5-decylsulfanylpentane-1,2,3,4-tetrol
CID 175685092
(2S,3S,4S,5S)-1,6-bis(octylsulfanyl)hexane-2,3,4,5-tetrol
CID 11123044
hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528
hexane-1,2,3,4,5,6-hexol;octacosan-1-ol
CID 174529828
3-dodecylsulfanyl-2-methylpropan-1-ol
CID 66103592
(2S,3R,4R,5R)-nonadecane-1,2,3,4,5-pentol
CID 135030850
(2R)-2-(dodecylsulfanylmethyl)dodecan-1-ol
CID 142755601
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid
CID 122611223
1,2,3,4,5-pentahydroxyoctadecane-6,7-dione
CID 174280560
2-ethoxy-3-hexadecylsulfanylpropan-1-ol
CID 14282492
dodecanoic acid;ethene;hexane-1,2,3,4,5,6-hexol
CID 174898037

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-6-octylsulfanylhexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3S,4S,5R)-6-octylsulfanylhexane-1,2,3,4,5-pentol (CID 131846529) is (2R,3S,4S,5R)-6-octylsulfanylhexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3S,4S,5R)-6-octylsulfanylhexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3S,4S,5R)-6-octylsulfanylhexane-1,2,3,4,5-pentol is CCCCCCCCSC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4S,5R)-6-octylsulfanylhexane-1,2,3,4,5-pentol?
The InChIKey is XWTHIAAGGRZLIS-ZOBORPQBSA-N. The full InChI is InChI=1S/C14H30O5S/c1-2-3-4-5-6-7-8-20-10-12(17)14(19)13(18)11(16)9-15/h11-19H,2-10H2,1H3/t11-,12+,13+,14-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-6-octylsulfanylhexane-1,2,3,4,5-pentol?
(2R,3S,4S,5R)-6-octylsulfanylhexane-1,2,3,4,5-pentol has a molecular weight of 310.46 g/mol, XLogP of 0.52, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-6-octylsulfanylhexane-1,2,3,4,5-pentol is sourced from PubChem (CID 131846529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).