2,5-bis(sulfanyl)pentane-1,3-diol

C5H12O2S2 — CID 57002171

IUPAC2,5-bis(sulfanyl)pentane-1,3-diol
SMILESOCC(S)C(O)CCS
InChIInChI=1S/C5H12O2S2/c6-3-5(9)4(7)1-2-8/h4-9H,1-3H2
InChIKeyMAHDSBBTXZHJIT-UHFFFAOYSA-N
MW168.28 g/mol
LogP-0.04
Rot. Bonds4

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

2,5-bis(sulfanyl)pentane-1,3-diol (PubChem CID 57002171) has the molecular formula C5H12O2S2 and a molecular weight of 168.28 g/mol. Its IUPAC name is 2,5-bis(sulfanyl)pentane-1,3-diol.

Molecular Properties

Compound Name2,5-bis(sulfanyl)pentane-1,3-diol
PubChem CID57002171
Molecular FormulaC5H12O2S2
Molecular Weight168.28 g/mol
Exact Mass168.03
IUPAC Name2,5-bis(sulfanyl)pentane-1,3-diol
SMILESOCC(S)C(O)CCS
InChIInChI=1S/C5H12O2S2/c6-3-5(9)4(7)1-2-8/h4-9H,1-3H2
InChIKeyMAHDSBBTXZHJIT-UHFFFAOYSA-N
XLogP-0.04
TPSA40.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(sulfanyl)butane-1,2-diol
CID 22316279
4-amino-2-sulfanylbutane-1,3-diol
CID 57281625
2-ethyl-5-sulfanylpentane-1,3-diol
CID 57078966
hexane-1,3,4,6-tetrathiol
CID 57180046
(4S,5S)-2,3,6-tris(sulfanyl)hexane-1,4,5-triol
CID 57064649
(2S,3R,4S,5S)-5-sulfanylhexane-1,2,3,4,6-pentol
CID 87766833
4,5-bis(sulfanyl)pentane-1,2,3-triol
CID 3029713
2,3-bis(sulfanyl)pentane-1,5-diol
CID 57299441
1,11-bis(sulfanyl)undecane-3,6,9-triol
CID 141481744
butane-1,1,2,4-tetrathiol
CID 18963173
2,5-bis(sulfanyl)pentan-1-ol
CID 90911589
pentane-1,3,5-trithiol
CID 19807040

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(sulfanyl)pentane-1,3-diol?
The IUPAC name of 2,5-bis(sulfanyl)pentane-1,3-diol (CID 57002171) is 2,5-bis(sulfanyl)pentane-1,3-diol.
What is the SMILES notation for 2,5-bis(sulfanyl)pentane-1,3-diol?
The canonical SMILES for 2,5-bis(sulfanyl)pentane-1,3-diol is OCC(S)C(O)CCS.
What is the InChIKey of 2,5-bis(sulfanyl)pentane-1,3-diol?
The InChIKey is MAHDSBBTXZHJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2S2/c6-3-5(9)4(7)1-2-8/h4-9H,1-3H2.
What are the key properties of 2,5-bis(sulfanyl)pentane-1,3-diol?
2,5-bis(sulfanyl)pentane-1,3-diol has a molecular weight of 168.28 g/mol, XLogP of -0.04, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(sulfanyl)pentane-1,3-diol is sourced from PubChem (CID 57002171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).