2,2,4-tris(methylsulfanyl)butane-1,1-diol

C7H16O2S3 — CID 89115447

IUPAC2,2,4-tris(methylsulfanyl)butane-1,1-diol
SMILESCSCCC(SC)(SC)C(O)O
InChIInChI=1S/C7H16O2S3/c1-10-5-4-7(11-2,12-3)6(8)9/h6,8-9H,4-5H2,1-3H3
InChIKeyPFDNLEMCDXANNJ-UHFFFAOYSA-N
MW228.40 g/mol
LogP1.47
Rot. Bonds6

About 2,2,4-tris(methylsulfanyl)butane-1,1-diol

2,2,4-tris(methylsulfanyl)butane-1,1-diol (PubChem CID 89115447) has the molecular formula C7H16O2S3 and a molecular weight of 228.40 g/mol. Its IUPAC name is 2,2,4-tris(methylsulfanyl)butane-1,1-diol.

Molecular Properties

Compound Name2,2,4-tris(methylsulfanyl)butane-1,1-diol
PubChem CID89115447
Molecular FormulaC7H16O2S3
Molecular Weight228.40 g/mol
Exact Mass228.03
IUPAC Name2,2,4-tris(methylsulfanyl)butane-1,1-diol
SMILESCSCCC(SC)(SC)C(O)O
InChIInChI=1S/C7H16O2S3/c1-10-5-4-7(11-2,12-3)6(8)9/h6,8-9H,4-5H2,1-3H3
InChIKeyPFDNLEMCDXANNJ-UHFFFAOYSA-N
XLogP1.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methylsulfanylpropane-1,1-diol;hydrate
CID 162477816
(2R)-1-amino-2-methyl-4-methylsulfanylbutan-2-ol
CID 96559411
2-amino-2-formyl-4-methylsulfanylbutanamide
CID 57101655
2,4-bis(methylsulfanyl)-2-sulfanylbutanal
CID 89115646
(2S)-2-amino-2-hydroxy-4-methylsulfanylbutanoic acid
CID 45082567
methyl 2-amino-2-carbamoyl-4-methylsulfanylbutanoate
CID 57166150
1-(2-methylsulfanylethylsulfanyl)propane-1,2-diol
CID 88843555
1-ethoxy-4-methylsulfanylbutan-2-ol
CID 79566710
(2S)-2-amino-2-fluoro-4-methylsulfanylbutanoic acid
CID 174641982
methyl 2-(difluoroamino)-2-fluoro-4-methylsulfanylbutanoate
CID 87194835
(2S)-2-amino-2-methyl-5-methylsulfanylpentanamide
CID 10442235
(2R)-2-amino-2-(3-methylbutylsulfonyl)-4-methylsulfanylbutanamide;hydrochloride
CID 87710817

Frequently Asked Questions

What is the IUPAC name of 2,2,4-tris(methylsulfanyl)butane-1,1-diol?
The IUPAC name of 2,2,4-tris(methylsulfanyl)butane-1,1-diol (CID 89115447) is 2,2,4-tris(methylsulfanyl)butane-1,1-diol.
What is the SMILES notation for 2,2,4-tris(methylsulfanyl)butane-1,1-diol?
The canonical SMILES for 2,2,4-tris(methylsulfanyl)butane-1,1-diol is CSCCC(SC)(SC)C(O)O.
What is the InChIKey of 2,2,4-tris(methylsulfanyl)butane-1,1-diol?
The InChIKey is PFDNLEMCDXANNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2S3/c1-10-5-4-7(11-2,12-3)6(8)9/h6,8-9H,4-5H2,1-3H3.
What are the key properties of 2,2,4-tris(methylsulfanyl)butane-1,1-diol?
2,2,4-tris(methylsulfanyl)butane-1,1-diol has a molecular weight of 228.40 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-tris(methylsulfanyl)butane-1,1-diol is sourced from PubChem (CID 89115447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).