4,5-bis(sulfanyl)pentane-1,2,3-triol

C5H12O3S2 — CID 3029713

IUPAC4,5-bis(sulfanyl)pentane-1,2,3-triol
SMILESOCC(O)C(O)C(S)CS
InChIInChI=1S/C5H12O3S2/c6-1-3(7)5(8)4(10)2-9/h3-10H,1-2H2
InChIKeyKMYRGCMFKAMVTI-UHFFFAOYSA-N
MW184.28 g/mol
LogP-1.07
Rot. Bonds4

About 4,5-bis(sulfanyl)pentane-1,2,3-triol

4,5-bis(sulfanyl)pentane-1,2,3-triol (PubChem CID 3029713) has the molecular formula C5H12O3S2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 4,5-bis(sulfanyl)pentane-1,2,3-triol.

Molecular Properties

Compound Name4,5-bis(sulfanyl)pentane-1,2,3-triol
PubChem CID3029713
Molecular FormulaC5H12O3S2
Molecular Weight184.28 g/mol
Exact Mass184.02
IUPAC Name4,5-bis(sulfanyl)pentane-1,2,3-triol
SMILESOCC(O)C(O)C(S)CS
InChIInChI=1S/C5H12O3S2/c6-1-3(7)5(8)4(10)2-9/h3-10H,1-2H2
InChIKeyKMYRGCMFKAMVTI-UHFFFAOYSA-N
XLogP-1.07
TPSA60.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 5-1.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5S)-5-sulfanylhexane-1,2,3,4,6-pentol
CID 87766833
(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
(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
(2S,4S)-pentane-1,2,3,4,5-pentol
CID 139064085
(2R,3R,4S,5R)-4-sulfanylhexane-1,2,3,5,6-pentol
CID 87766385
calcium;hexane-1,2,3,4,5,6-hexol;dichloride;dihydrate
CID 175024870
(2R,3R)-4-sulfanylbutane-1,2,3-triol
CID 20617781
(4S,5S)-2,3,6-tris(sulfanyl)hexane-1,4,5-triol
CID 57064649
(2R,3R,4R,5R)-5-amino-6-sulfanylhexane-1,2,3,4-tetrol
CID 87770507
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;methane
CID 155195650

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(sulfanyl)pentane-1,2,3-triol?
The IUPAC name of 4,5-bis(sulfanyl)pentane-1,2,3-triol (CID 3029713) is 4,5-bis(sulfanyl)pentane-1,2,3-triol.
What is the SMILES notation for 4,5-bis(sulfanyl)pentane-1,2,3-triol?
The canonical SMILES for 4,5-bis(sulfanyl)pentane-1,2,3-triol is OCC(O)C(O)C(S)CS.
What is the InChIKey of 4,5-bis(sulfanyl)pentane-1,2,3-triol?
The InChIKey is KMYRGCMFKAMVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S2/c6-1-3(7)5(8)4(10)2-9/h3-10H,1-2H2.
What are the key properties of 4,5-bis(sulfanyl)pentane-1,2,3-triol?
4,5-bis(sulfanyl)pentane-1,2,3-triol has a molecular weight of 184.28 g/mol, XLogP of -1.07, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(sulfanyl)pentane-1,2,3-triol is sourced from PubChem (CID 3029713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).