2-(1,1-dioxothiolan-3-yl)-2-(oxolan-2-ylmethyl)propane-1,3-diol

C12H22O5S — CID 79450081

IUPAC2-(1,1-dioxothiolan-3-yl)-2-(oxolan-2-ylmethyl)propane-1,3-diol
SMILESO=S1(=O)CCC(C(CO)(CO)CC2CCCO2)C1
InChIInChI=1S/C12H22O5S/c13-8-12(9-14,6-11-2-1-4-17-11)10-3-5-18(15,16)7-10/h10-11,13-14H,1-9H2
InChIKeyPREQNSVJBHSVMK-UHFFFAOYSA-N
MW278.37 g/mol
LogP-0.04
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)-2-(oxolan-2-ylmethyl)propane-1,3-diol

2-(1,1-dioxothiolan-3-yl)-2-(oxolan-2-ylmethyl)propane-1,3-diol (PubChem CID 79450081) has the molecular formula C12H22O5S and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-(oxolan-2-ylmethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-(oxolan-2-ylmethyl)propane-1,3-diol
PubChem CID79450081
Molecular FormulaC12H22O5S
Molecular Weight278.37 g/mol
Exact Mass278.12
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-(oxolan-2-ylmethyl)propane-1,3-diol
SMILESO=S1(=O)CCC(C(CO)(CO)CC2CCCO2)C1
InChIInChI=1S/C12H22O5S/c13-8-12(9-14,6-11-2-1-4-17-11)10-3-5-18(15,16)7-10/h10-11,13-14H,1-9H2
InChIKeyPREQNSVJBHSVMK-UHFFFAOYSA-N
XLogP-0.04
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-(oxolan-2-yl)propan-1-ol
CID 115336434
2-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
CID 79449722
1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine;hydrochloride
CID 2980201
2-[(3,5-difluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
CID 105411056
[3-chloro-2-(chloromethyl)-2-(1,1-dioxothiolan-3-yl)propyl]-trimethylsilane
CID 106324295
3-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 95150130
2-(aminomethyl)-2-cyclopropyl-4-(oxolan-2-yl)butan-1-ol
CID 106506616
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-[(2S)-oxolan-2-yl]propanamide
CID 94093395
(2S)-2-(2,2-dimethylpropyl)oxolane
CID 58780523
(2R)-2-(2,2-dimethylpropyl)oxolane
CID 58780469
1,1-dioxo-N-(oxolan-2-ylmethyl)thiane-4-carboxamide
CID 110849495
2-[(1,1-dioxothiolan-3-yl)-[2-(oxolan-2-yl)ethyl]amino]acetic acid
CID 65162087

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-(oxolan-2-ylmethyl)propane-1,3-diol?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-(oxolan-2-ylmethyl)propane-1,3-diol (CID 79450081) is 2-(1,1-dioxothiolan-3-yl)-2-(oxolan-2-ylmethyl)propane-1,3-diol.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-(oxolan-2-ylmethyl)propane-1,3-diol?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-(oxolan-2-ylmethyl)propane-1,3-diol is O=S1(=O)CCC(C(CO)(CO)CC2CCCO2)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-(oxolan-2-ylmethyl)propane-1,3-diol?
The InChIKey is PREQNSVJBHSVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5S/c13-8-12(9-14,6-11-2-1-4-17-11)10-3-5-18(15,16)7-10/h10-11,13-14H,1-9H2.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-(oxolan-2-ylmethyl)propane-1,3-diol?
2-(1,1-dioxothiolan-3-yl)-2-(oxolan-2-ylmethyl)propane-1,3-diol has a molecular weight of 278.37 g/mol, XLogP of -0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-2-(oxolan-2-ylmethyl)propane-1,3-diol is sourced from PubChem (CID 79450081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).