(2S,3R,4S,5S)-6-[[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]disulfanyl]hexane-1,2,3,4,5-pentol

C12H26O10S2 — CID 165358247

IUPAC(2S,3R,4S,5S)-6-[[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]disulfanyl]hexane-1,2,3,4,5-pentol
SMILESOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CSSC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C12H26O10S2/c13-1-5(15)9(19)11(21)7(17)3-23-24-4-8(18)12(22)10(20)6(16)2-14/h5-22H,1-4H2/t5-,6-,7+,8+,9+,10+,11+,12+/m0/s1
InChIKeyIEVBFVHXVXAKRN-JLFWRBHBSA-N
MW394.46 g/mol
LogP-4.76
Rot. Bonds13

About (2S,3R,4S,5S)-6-[[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]disulfanyl]hexane-1,2,3,4,5-pentol

(2S,3R,4S,5S)-6-[[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]disulfanyl]hexane-1,2,3,4,5-pentol (PubChem CID 165358247) has the molecular formula C12H26O10S2 and a molecular weight of 394.46 g/mol. Its IUPAC name is (2S,3R,4S,5S)-6-[[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]disulfanyl]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-6-[[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]disulfanyl]hexane-1,2,3,4,5-pentol
PubChem CID165358247
Molecular FormulaC12H26O10S2
Molecular Weight394.46 g/mol
Exact Mass394.10
IUPAC Name(2S,3R,4S,5S)-6-[[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]disulfanyl]hexane-1,2,3,4,5-pentol
SMILESOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CSSC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C12H26O10S2/c13-1-5(15)9(19)11(21)7(17)3-23-24-4-8(18)12(22)10(20)6(16)2-14/h5-22H,1-4H2/t5-,6-,7+,8+,9+,10+,11+,12+/m0/s1
InChIKeyIEVBFVHXVXAKRN-JLFWRBHBSA-N
XLogP-4.76
TPSA202.30 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500394.46
LogP ≤ 5-4.76
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5S)-6-[[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]disulfanyl]hexane-1,2,3,4,5-pentol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
CID 158428296
CID 158428296
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;zinc
CID 88619828
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;methane
CID 159810925
heptane-1,2,3,4,5,6,7-heptol;hydroiodide
CID 126649290
lithium;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;hydride
CID 173340002

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-6-[[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]disulfanyl]hexane-1,2,3,4,5-pentol?
The IUPAC name of (2S,3R,4S,5S)-6-[[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]disulfanyl]hexane-1,2,3,4,5-pentol (CID 165358247) is (2S,3R,4S,5S)-6-[[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]disulfanyl]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2S,3R,4S,5S)-6-[[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]disulfanyl]hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2S,3R,4S,5S)-6-[[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]disulfanyl]hexane-1,2,3,4,5-pentol is OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CSSC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3R,4S,5S)-6-[[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]disulfanyl]hexane-1,2,3,4,5-pentol?
The InChIKey is IEVBFVHXVXAKRN-JLFWRBHBSA-N. The full InChI is InChI=1S/C12H26O10S2/c13-1-5(15)9(19)11(21)7(17)3-23-24-4-8(18)12(22)10(20)6(16)2-14/h5-22H,1-4H2/t5-,6-,7+,8+,9+,10+,11+,12+/m0/s1.
What are the key properties of (2S,3R,4S,5S)-6-[[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]disulfanyl]hexane-1,2,3,4,5-pentol?
(2S,3R,4S,5S)-6-[[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]disulfanyl]hexane-1,2,3,4,5-pentol has a molecular weight of 394.46 g/mol, XLogP of -4.76, 13 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-6-[[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]disulfanyl]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 165358247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).