1,4-bis(ethylsulfanyl)butane-1,4-diol

C8H18O2S2 — CID 88730101

IUPAC1,4-bis(ethylsulfanyl)butane-1,4-diol
SMILESCCSC(O)CCC(O)SCC
InChIInChI=1S/C8H18O2S2/c1-3-11-7(9)5-6-8(10)12-4-2/h7-10H,3-6H2,1-2H3
InChIKeyXLTVTQDROYCPGM-UHFFFAOYSA-N
MW210.36 g/mol
LogP1.91
Rot. Bonds7

About 1,4-bis(ethylsulfanyl)butane-1,4-diol

1,4-bis(ethylsulfanyl)butane-1,4-diol (PubChem CID 88730101) has the molecular formula C8H18O2S2 and a molecular weight of 210.36 g/mol. Its IUPAC name is 1,4-bis(ethylsulfanyl)butane-1,4-diol.

Molecular Properties

Compound Name1,4-bis(ethylsulfanyl)butane-1,4-diol
PubChem CID88730101
Molecular FormulaC8H18O2S2
Molecular Weight210.36 g/mol
Exact Mass210.07
IUPAC Name1,4-bis(ethylsulfanyl)butane-1,4-diol
SMILESCCSC(O)CCC(O)SCC
InChIInChI=1S/C8H18O2S2/c1-3-11-7(9)5-6-8(10)12-4-2/h7-10H,3-6H2,1-2H3
InChIKeyXLTVTQDROYCPGM-UHFFFAOYSA-N
XLogP1.91
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,4-bis(ethylsulfanyl)butane-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

bis(ethylsulfanyl)methanol
CID 175288915
1-propylsulfanylbutan-1-ol
CID 150335273
1-ethylsulfanylpropane-1,2-diol
CID 87617073
butyl-ethylsulfanyl-dihydroxyphosphanium
CID 172772660
(1-ethylsulfanyl-1-hydroxypentan-3-yl) acetate
CID 162222814
4,4-bis(ethylsulfanyl)butan-1-ol
CID 71424924
(2S,3R,4R)-1,1-bis(ethylsulfanyl)hexane-2,3,4-triol
CID 118442091
sodium 2-ethylsulfanylpentanoate
CID 24840937
2,9-bis(ethylsulfanyl)decane-1,10-diol
CID 154144838
[ethylsulfanyl(fluoro)methyl]sulfanylethane
CID 139914135
(2R)-2-ethylsulfanylpentanoic acid
CID 1201456
ethyl 2-ethylsulfanyl-2-hydroxyacetate
CID 174269935

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(ethylsulfanyl)butane-1,4-diol?
The IUPAC name of 1,4-bis(ethylsulfanyl)butane-1,4-diol (CID 88730101) is 1,4-bis(ethylsulfanyl)butane-1,4-diol.
What is the SMILES notation for 1,4-bis(ethylsulfanyl)butane-1,4-diol?
The canonical SMILES for 1,4-bis(ethylsulfanyl)butane-1,4-diol is CCSC(O)CCC(O)SCC.
What is the InChIKey of 1,4-bis(ethylsulfanyl)butane-1,4-diol?
The InChIKey is XLTVTQDROYCPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2S2/c1-3-11-7(9)5-6-8(10)12-4-2/h7-10H,3-6H2,1-2H3.
What are the key properties of 1,4-bis(ethylsulfanyl)butane-1,4-diol?
1,4-bis(ethylsulfanyl)butane-1,4-diol has a molecular weight of 210.36 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(ethylsulfanyl)butane-1,4-diol is sourced from PubChem (CID 88730101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).