3-(2-hydroxypropyl)-1,1-dioxothiolane-3-carbaldehyde

C8H14O4S — CID 131050449

IUPAC3-(2-hydroxypropyl)-1,1-dioxothiolane-3-carbaldehyde
SMILESCC(O)CC1(C=O)CCS(=O)(=O)C1
InChIInChI=1S/C8H14O4S/c1-7(10)4-8(5-9)2-3-13(11,12)6-8/h5,7,10H,2-4,6H2,1H3
InChIKeyAGKGSDHBADXJOI-UHFFFAOYSA-N
MW206.26 g/mol
LogP-0.24
Rot. Bonds3

About 3-(2-hydroxypropyl)-1,1-dioxothiolane-3-carbaldehyde

3-(2-hydroxypropyl)-1,1-dioxothiolane-3-carbaldehyde (PubChem CID 131050449) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 3-(2-hydroxypropyl)-1,1-dioxothiolane-3-carbaldehyde.

Molecular Properties

Compound Name3-(2-hydroxypropyl)-1,1-dioxothiolane-3-carbaldehyde
PubChem CID131050449
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name3-(2-hydroxypropyl)-1,1-dioxothiolane-3-carbaldehyde
SMILESCC(O)CC1(C=O)CCS(=O)(=O)C1
InChIInChI=1S/C8H14O4S/c1-7(10)4-8(5-9)2-3-13(11,12)6-8/h5,7,10H,2-4,6H2,1H3
InChIKeyAGKGSDHBADXJOI-UHFFFAOYSA-N
XLogP-0.24
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxypropyl)-4-methylcyclohexane-1-carbaldehyde
CID 130630803
3-(3-hydroxy-2-methylpropyl)-1,1-dioxothiolane-3-carbonitrile
CID 130514347
1-[[2-hydroxypropyl(methyl)amino]methyl]cyclohexane-1-carbaldehyde
CID 62336784
3-chloro-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 62727568
(4-methyl-1,1-dioxothian-4-yl)methanol
CID 129107203
(3R)-3-methyl-1,1-dioxothiolan-3-ol
CID 95023797
3-ethyl-1,1-dioxothiolan-3-ol
CID 63162812
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea
CID 3436222
3-methyl-N-(2-methylbutyl)-1,1-dioxothiolan-3-amine
CID 43679704
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide
CID 107027169
1-(3-hydroxybutan-2-yl)cycloheptane-1-carbaldehyde
CID 130646400
1-(2-hydroxyethyl)cyclopropane-1-carbaldehyde
CID 130698977

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropyl)-1,1-dioxothiolane-3-carbaldehyde?
The IUPAC name of 3-(2-hydroxypropyl)-1,1-dioxothiolane-3-carbaldehyde (CID 131050449) is 3-(2-hydroxypropyl)-1,1-dioxothiolane-3-carbaldehyde.
What is the SMILES notation for 3-(2-hydroxypropyl)-1,1-dioxothiolane-3-carbaldehyde?
The canonical SMILES for 3-(2-hydroxypropyl)-1,1-dioxothiolane-3-carbaldehyde is CC(O)CC1(C=O)CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-hydroxypropyl)-1,1-dioxothiolane-3-carbaldehyde?
The InChIKey is AGKGSDHBADXJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-7(10)4-8(5-9)2-3-13(11,12)6-8/h5,7,10H,2-4,6H2,1H3.
What are the key properties of 3-(2-hydroxypropyl)-1,1-dioxothiolane-3-carbaldehyde?
3-(2-hydroxypropyl)-1,1-dioxothiolane-3-carbaldehyde has a molecular weight of 206.26 g/mol, XLogP of -0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropyl)-1,1-dioxothiolane-3-carbaldehyde is sourced from PubChem (CID 131050449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).