2-(1,1-dioxothiolan-3-yl)-4-hydroxyhexanoic acid

C10H18O5S — CID 79418997

IUPAC2-(1,1-dioxothiolan-3-yl)-4-hydroxyhexanoic acid
SMILESCCC(O)CC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H18O5S/c1-2-8(11)5-9(10(12)13)7-3-4-16(14,15)6-7/h7-9,11H,2-6H2,1H3,(H,12,13)
InChIKeyCSAQSXDCTBCSLQ-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.28
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)-4-hydroxyhexanoic acid

2-(1,1-dioxothiolan-3-yl)-4-hydroxyhexanoic acid (PubChem CID 79418997) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4-hydroxyhexanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4-hydroxyhexanoic acid
PubChem CID79418997
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4-hydroxyhexanoic acid
SMILESCCC(O)CC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H18O5S/c1-2-8(11)5-9(10(12)13)7-3-4-16(14,15)6-7/h7-9,11H,2-6H2,1H3,(H,12,13)
InChIKeyCSAQSXDCTBCSLQ-UHFFFAOYSA-N
XLogP0.28
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 79419082
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CID 70486153
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CID 70624754
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CID 70624755
CID 70624755
CID 70624770
CID 70624770
CID 54955975
CID 54955975
CID 54957712
CID 54957712
CID 54957939
CID 54957939
CID 55091625
CID 55091625
CID 55133805
CID 55133805
CID 61128371
CID 61128371
CID 61129123
CID 61129123

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-hydroxyhexanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-hydroxyhexanoic acid (CID 79418997) is 2-(1,1-dioxothiolan-3-yl)-4-hydroxyhexanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4-hydroxyhexanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4-hydroxyhexanoic acid is CCC(O)CC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4-hydroxyhexanoic acid?
The InChIKey is CSAQSXDCTBCSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-2-8(11)5-9(10(12)13)7-3-4-16(14,15)6-7/h7-9,11H,2-6H2,1H3,(H,12,13).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4-hydroxyhexanoic acid?
2-(1,1-dioxothiolan-3-yl)-4-hydroxyhexanoic acid has a molecular weight of 250.32 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-4-hydroxyhexanoic acid is sourced from PubChem (CID 79418997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).