2-[2,3-dihydroxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butane-1,3-diol

C12H28O6S — CID 145311583

IUPAC2-[2,3-dihydroxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butane-1,3-diol
SMILESCC(O)C(CO)OC(OCCS(C)(C)C)C(O)CO
InChIInChI=1S/C12H28O6S/c1-9(15)11(8-14)18-12(10(16)7-13)17-5-6-19(2,3)4/h9-16H,5-8H2,1-4H3
InChIKeyUTOLZPHMHQKGTM-UHFFFAOYSA-N
MW300.42 g/mol
LogP-0.87
Rot. Bonds10

About 2-[2,3-dihydroxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butane-1,3-diol

2-[2,3-dihydroxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butane-1,3-diol (PubChem CID 145311583) has the molecular formula C12H28O6S and a molecular weight of 300.42 g/mol. Its IUPAC name is 2-[2,3-dihydroxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butane-1,3-diol.

Molecular Properties

Compound Name2-[2,3-dihydroxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butane-1,3-diol
PubChem CID145311583
Molecular FormulaC12H28O6S
Molecular Weight300.42 g/mol
Exact Mass300.16
IUPAC Name2-[2,3-dihydroxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butane-1,3-diol
SMILESCC(O)C(CO)OC(OCCS(C)(C)C)C(O)CO
InChIInChI=1S/C12H28O6S/c1-9(15)11(8-14)18-12(10(16)7-13)17-5-6-19(2,3)4/h9-16H,5-8H2,1-4H3
InChIKeyUTOLZPHMHQKGTM-UHFFFAOYSA-N
XLogP-0.87
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2,3-dihydroxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butane-1,3-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

(2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576718
(2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576719
S-(3,3-diethoxy-2-hydroxypropyl) ethanethioate
CID 10933052
S-[(2R)-3,3-diethoxy-2-hydroxypropyl] ethanethioate
CID 135056029
(3S,4S,5S)-2-butylsulfanyl-5-methoxy-tetrahydrofuran-3,4-diol
CID 86574804
(3S,4S,5S)-2-hexylsulfanyl-5-methoxy-tetrahydrofuran-3,4-diol
CID 86574821
(3S,4S,5R)-2-butylsulfanyl-5-methoxy-tetrahydrofuran-3,4-diol
CID 86574823
(3S,4S,5R)-2-hexylsulfanyl-5-methoxy-tetrahydrofuran-3,4-diol
CID 86574824
S-[1-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]ethyl] ethanethioate
CID 17766296
1-Methylsulfanyl-3-(oxiran-2-ylmethoxymethoxy)propan-2-ol
CID 18341902
(2R,3R)-2-(1-ethoxyethoxy)-3-methyl-4-methylsulfanylbutan-1-ol
CID 18635995
O-(1-propan-2-yloxyethyl) 2,3-dihydroxypropanethioate
CID 19756005

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydroxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butane-1,3-diol?
The IUPAC name of 2-[2,3-dihydroxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butane-1,3-diol (CID 145311583) is 2-[2,3-dihydroxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butane-1,3-diol.
What is the SMILES notation for 2-[2,3-dihydroxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butane-1,3-diol?
The canonical SMILES for 2-[2,3-dihydroxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butane-1,3-diol is CC(O)C(CO)OC(OCCS(C)(C)C)C(O)CO.
What is the InChIKey of 2-[2,3-dihydroxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butane-1,3-diol?
The InChIKey is UTOLZPHMHQKGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28O6S/c1-9(15)11(8-14)18-12(10(16)7-13)17-5-6-19(2,3)4/h9-16H,5-8H2,1-4H3.
What are the key properties of 2-[2,3-dihydroxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butane-1,3-diol?
2-[2,3-dihydroxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butane-1,3-diol has a molecular weight of 300.42 g/mol, XLogP of -0.87, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydroxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butane-1,3-diol is sourced from PubChem (CID 145311583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).