[2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]methanol

C10H18O5S — CID 115094593

IUPAC[2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]methanol
SMILESO=S1(=O)CCCC(CC2OCC(CO)O2)C1
InChIInChI=1S/C10H18O5S/c11-5-9-6-14-10(15-9)4-8-2-1-3-16(12,13)7-8/h8-11H,1-7H2
InChIKeyJTNXMPXOWYAEKL-UHFFFAOYSA-N
MW250.32 g/mol
LogP-0.06
Rot. Bonds3

About [2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]methanol

[2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]methanol (PubChem CID 115094593) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is [2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]methanol
PubChem CID115094593
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name[2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]methanol
SMILESO=S1(=O)CCCC(CC2OCC(CO)O2)C1
InChIInChI=1S/C10H18O5S/c11-5-9-6-14-10(15-9)4-8-2-1-3-16(12,13)7-8/h8-11H,1-7H2
InChIKeyJTNXMPXOWYAEKL-UHFFFAOYSA-N
XLogP-0.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]methanol with MolForge

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Related Compounds

(1R,2R,3R)-4-[(R)-tert-butylsulfinyl]-2-methyl-1-(2-methyl-1,3-dioxolan-2-yl)butane-1,3-diol
CID 44234867
1-(1,3-Dioxolan-2-yl)-5-ethylsulfonylpentan-2-ol
CID 103547491
2-(1,3-Dioxolan-2-yl)-1-(3-methylsulfonylcyclohexyl)ethanol
CID 113828903
[2-(1,1-Dioxothian-4-yl)-1,3-dioxolan-4-yl]methanol
CID 115094427
[2-[(1,1-Dioxothiolan-3-yl)methyl]-1,3-dioxolan-4-yl]methanol
CID 115094448
[2-[(1,1-Dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]methanol
CID 115094469
[2-(Thian-4-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 115094471
[2-(1,1-Dioxothian-3-yl)-1,3-dioxolan-4-yl]methanol
CID 115094489
[2-(Thian-3-yl)-1,3-dioxolan-4-yl]methanol
CID 115094491
[2-(1,1-Dioxothian-2-yl)-1,3-dioxolan-4-yl]methanol
CID 115094530
[2-[(1,1-Dioxothiolan-2-yl)methyl]-1,3-dioxolan-4-yl]methanol
CID 115094551
[2-[(1,1-Dioxothian-2-yl)methyl]-1,3-dioxolan-4-yl]methanol
CID 115094572

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]methanol (CID 115094593) is [2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]methanol is O=S1(=O)CCCC(CC2OCC(CO)O2)C1.
What is the InChIKey of [2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]methanol?
The InChIKey is JTNXMPXOWYAEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c11-5-9-6-14-10(15-9)4-8-2-1-3-16(12,13)7-8/h8-11H,1-7H2.
What are the key properties of [2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]methanol?
[2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]methanol has a molecular weight of 250.32 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 115094593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).