5,5-bis(sulfanyl)pentane-1,4-diol

C5H12O2S2 — CID 89422392

IUPAC5,5-bis(sulfanyl)pentane-1,4-diol
SMILESOCCCC(O)C(S)S
InChIInChI=1S/C5H12O2S2/c6-3-1-2-4(7)5(8)9/h4-9H,1-3H2
InChIKeyFUXNFBNIUXCHDK-UHFFFAOYSA-N
MW168.28 g/mol
LogP0.31
Rot. Bonds4

About 5,5-bis(sulfanyl)pentane-1,4-diol

5,5-bis(sulfanyl)pentane-1,4-diol (PubChem CID 89422392) has the molecular formula C5H12O2S2 and a molecular weight of 168.28 g/mol. Its IUPAC name is 5,5-bis(sulfanyl)pentane-1,4-diol.

Molecular Properties

Compound Name5,5-bis(sulfanyl)pentane-1,4-diol
PubChem CID89422392
Molecular FormulaC5H12O2S2
Molecular Weight168.28 g/mol
Exact Mass168.03
IUPAC Name5,5-bis(sulfanyl)pentane-1,4-diol
SMILESOCCCC(O)C(S)S
InChIInChI=1S/C5H12O2S2/c6-3-1-2-4(7)5(8)9/h4-9H,1-3H2
InChIKeyFUXNFBNIUXCHDK-UHFFFAOYSA-N
XLogP0.31
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 ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5,5-bis(sulfanyl)pentane-1,4-diol 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

tridecane-1,4,5,13-tetrol
CID 57164237
hexane-1,2,3,6-tetrol
CID 5209802
1-sulfanylpentane-1,5-diol
CID 57040423
sulfanyl 4,7-dihydroxy-3-sulfanylheptanoate
CID 87666383
2-(1,4-dihydroxybutyl)butanedioic acid
CID 57283880
2,2-bis(hydroxymethyl)nonane-1,4,5,9-tetrol
CID 57179609
1,2-bis(sulfanyl)hexane-1,6-diol
CID 175360461
nonane-1,2,3,9-tetrol
CID 87488161
5,5-bis(sulfanyl)pentan-1-ol
CID 57005113
6-chloro-5-(3-hydroxypropyl)octane-1,4,8-triol
CID 123578018
5,6-dimethylhept-6-ene-1,4-diol
CID 22323961
6,6,6-tris(sulfanyl)hexane-1,5-diol
CID 89422514

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(sulfanyl)pentane-1,4-diol?
The IUPAC name of 5,5-bis(sulfanyl)pentane-1,4-diol (CID 89422392) is 5,5-bis(sulfanyl)pentane-1,4-diol.
What is the SMILES notation for 5,5-bis(sulfanyl)pentane-1,4-diol?
The canonical SMILES for 5,5-bis(sulfanyl)pentane-1,4-diol is OCCCC(O)C(S)S.
What is the InChIKey of 5,5-bis(sulfanyl)pentane-1,4-diol?
The InChIKey is FUXNFBNIUXCHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2S2/c6-3-1-2-4(7)5(8)9/h4-9H,1-3H2.
What are the key properties of 5,5-bis(sulfanyl)pentane-1,4-diol?
5,5-bis(sulfanyl)pentane-1,4-diol has a molecular weight of 168.28 g/mol, XLogP of 0.31, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(sulfanyl)pentane-1,4-diol is sourced from PubChem (CID 89422392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).