(1,2-Dithiolane-4,4-diyl)dimethanol - CAS 1121-96-6
Catalog: |
BB068731 |
Product Name: |
(1,2-Dithiolane-4,4-diyl)dimethanol |
CAS: |
1121-96-6 |
Synonyms: |
4,4-Bis(hydroxymethyl)-1,2-dithiolane; NSC 72270; [4-(Hydroxymethyl)-1,2-dithiolan-4-yl]methanol |
IUPAC Name: | [4-(hydroxymethyl)dithiolan-4-yl]methanol |
Description: | (1,2-Dithiolane-4,4-diyl)dimethanol can be used to target therapeutic medicine for lung cancer. |
Molecular Weight: | 166.26 |
Molecular Formula: | C5H10O2S2 |
Canonical SMILES: | C1C(CSS1)(CO)CO |
InChI: | InChI=1S/C5H10O2S2/c6-1-5(2-7)3-8-9-4-5/h6-7H,1-4H2 |
InChI Key: | GEHRODWKNCVVJO-UHFFFAOYSA-N |
References: | Meng, F., et.al. PCT Int. Appl. WO 2017107934 A1, 48, (2017). |
Complexity: | 85 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 166.0122219 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 166.0122219 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 91.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.6 |
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