(4S,5S)-2,3,6-tris(sulfanyl)hexane-1,4,5-triol

C6H14O3S3 — CID 57064649

IUPAC(4S,5S)-2,3,6-tris(sulfanyl)hexane-1,4,5-triol
SMILESOCC(S)C(S)[C@@H](O)[C@H](O)CS
InChIInChI=1S/C6H14O3S3/c7-1-4(11)6(12)5(9)3(8)2-10/h3-12H,1-2H2/t3-,4?,5+,6?/m1/s1
InChIKeyCRGJSWNUYDVCRT-WLUBYYRMSA-N
MW230.38 g/mol
LogP-0.77
Rot. Bonds5

About (4S,5S)-2,3,6-tris(sulfanyl)hexane-1,4,5-triol

(4S,5S)-2,3,6-tris(sulfanyl)hexane-1,4,5-triol (PubChem CID 57064649) has the molecular formula C6H14O3S3 and a molecular weight of 230.38 g/mol. Its IUPAC name is (4S,5S)-2,3,6-tris(sulfanyl)hexane-1,4,5-triol.

Molecular Properties

Compound Name(4S,5S)-2,3,6-tris(sulfanyl)hexane-1,4,5-triol
PubChem CID57064649
Molecular FormulaC6H14O3S3
Molecular Weight230.38 g/mol
Exact Mass230.01
IUPAC Name(4S,5S)-2,3,6-tris(sulfanyl)hexane-1,4,5-triol
SMILESOCC(S)C(S)[C@@H](O)[C@H](O)CS
InChIInChI=1S/C6H14O3S3/c7-1-4(11)6(12)5(9)3(8)2-10/h3-12H,1-2H2/t3-,4?,5+,6?/m1/s1
InChIKeyCRGJSWNUYDVCRT-WLUBYYRMSA-N
XLogP-0.77
TPSA60.69 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.38
LogP ≤ 5-0.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5R)-1,6-bis(sulfanyl)hexane-2,3,4,5-tetrol
CID 3053653
4,5-bis(sulfanyl)pentane-1,2,3-triol
CID 3029713
(2R,3R,4R,5R)-1,3,4,6-tetrakis(sulfanyl)hexane-2,5-diol
CID 119097548
(2R,3R,4S,5R)-4-sulfanylhexane-1,2,3,5,6-pentol
CID 87766385
(2R,3R)-4-sulfanylbutane-1,2,3-triol
CID 20617781
(2S,3R,4S,5S)-5-sulfanylhexane-1,2,3,4,6-pentol
CID 87766833
2,5-bis(sulfanyl)pentane-1,3-diol
CID 57002171
(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;2,3-bis(sulfanyl)propan-1-ol;propane-1,1-dithiol
CID 160633618
CID 172754497
CID 172754497
(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;sulfane
CID 90205919
4-amino-2-sulfanylbutane-1,3-diol
CID 57281625
2,4,5,6-tetrahydroxy-3-sulfanylhexanal
CID 174843203

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2,3,6-tris(sulfanyl)hexane-1,4,5-triol?
The IUPAC name of (4S,5S)-2,3,6-tris(sulfanyl)hexane-1,4,5-triol (CID 57064649) is (4S,5S)-2,3,6-tris(sulfanyl)hexane-1,4,5-triol.
What is the SMILES notation for (4S,5S)-2,3,6-tris(sulfanyl)hexane-1,4,5-triol?
The canonical SMILES for (4S,5S)-2,3,6-tris(sulfanyl)hexane-1,4,5-triol is OCC(S)C(S)[C@@H](O)[C@H](O)CS.
What is the InChIKey of (4S,5S)-2,3,6-tris(sulfanyl)hexane-1,4,5-triol?
The InChIKey is CRGJSWNUYDVCRT-WLUBYYRMSA-N. The full InChI is InChI=1S/C6H14O3S3/c7-1-4(11)6(12)5(9)3(8)2-10/h3-12H,1-2H2/t3-,4?,5+,6?/m1/s1.
What are the key properties of (4S,5S)-2,3,6-tris(sulfanyl)hexane-1,4,5-triol?
(4S,5S)-2,3,6-tris(sulfanyl)hexane-1,4,5-triol has a molecular weight of 230.38 g/mol, XLogP of -0.77, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2,3,6-tris(sulfanyl)hexane-1,4,5-triol is sourced from PubChem (CID 57064649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).