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

C10H18O5S — CID 115094469

IUPAC[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]methanol
SMILESO=S1(=O)CCC(CC2OCC(CO)O2)CC1
InChIInChI=1S/C10H18O5S/c11-6-9-7-14-10(15-9)5-8-1-3-16(12,13)4-2-8/h8-11H,1-7H2
InChIKeyVSUKETHMJLXLST-UHFFFAOYSA-N
MW250.32 g/mol
LogP-0.06
Rot. Bonds3

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

[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]methanol (PubChem CID 115094469) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is [2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]methanol
PubChem CID115094469
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]methanol
SMILESO=S1(=O)CCC(CC2OCC(CO)O2)CC1
InChIInChI=1S/C10H18O5S/c11-6-9-7-14-10(15-9)5-8-1-3-16(12,13)4-2-8/h8-11H,1-7H2
InChIKeyVSUKETHMJLXLST-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

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Related Compounds

[(2R,4S)-2-cyclopropyl-2-(ethylsulfonylmethyl)-1,3-dioxolan-4-yl]methanol
CID 97628755
[(2S,4S)-2-cyclopropyl-2-(ethylsulfonylmethyl)-1,3-dioxolan-4-yl]methanol
CID 97628756
[(2R,4R)-2-cyclopropyl-2-(ethylsulfonylmethyl)-1,3-dioxolan-4-yl]methanol
CID 97628757
[(2S,4R)-2-cyclopropyl-2-(ethylsulfonylmethyl)-1,3-dioxolan-4-yl]methanol
CID 97628758
(2-Cyclopropyl-2-ethanesulfonylmethyl-[1,3]dioxolan-4-yl)-methanol
CID 102567486
[2-(1,1-Dioxothiolan-3-yl)-1,3-dioxolan-4-yl]methanol
CID 115094408
[2-(1,1-Dioxothian-4-yl)-1,3-dioxolan-4-yl]methanol
CID 115094427
[2-(Thian-4-yl)-1,3-dioxolan-4-yl]methanol
CID 115094429
[2-[(1,1-Dioxothiolan-3-yl)methyl]-1,3-dioxolan-4-yl]methanol
CID 115094448
[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

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]methanol (CID 115094469) is [2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]methanol is O=S1(=O)CCC(CC2OCC(CO)O2)CC1.
What is the InChIKey of [2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]methanol?
The InChIKey is VSUKETHMJLXLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c11-6-9-7-14-10(15-9)5-8-1-3-16(12,13)4-2-8/h8-11H,1-7H2.
What are the key properties of [2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]methanol?
[2-[(1,1-dioxothian-4-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-4-yl)methyl]-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 115094469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).