2-(1,3-dioxolan-2-ylmethylsulfanylmethyl)pentanoic acid

C10H18O4S — CID 123351070

IUPAC2-(1,3-dioxolan-2-ylmethylsulfanylmethyl)pentanoic acid
SMILESCCCC(CSCC1OCCO1)C(=O)O
InChIInChI=1S/C10H18O4S/c1-2-3-8(10(11)12)6-15-7-9-13-4-5-14-9/h8-9H,2-7H2,1H3,(H,11,12)
InChIKeyHCRYCCFJCFUGJK-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.59
Rot. Bonds7

About 2-(1,3-dioxolan-2-ylmethylsulfanylmethyl)pentanoic acid

2-(1,3-dioxolan-2-ylmethylsulfanylmethyl)pentanoic acid (PubChem CID 123351070) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-(1,3-dioxolan-2-ylmethylsulfanylmethyl)pentanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxolan-2-ylmethylsulfanylmethyl)pentanoic acid
PubChem CID123351070
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name2-(1,3-dioxolan-2-ylmethylsulfanylmethyl)pentanoic acid
SMILESCCCC(CSCC1OCCO1)C(=O)O
InChIInChI=1S/C10H18O4S/c1-2-3-8(10(11)12)6-15-7-9-13-4-5-14-9/h8-9H,2-7H2,1H3,(H,11,12)
InChIKeyHCRYCCFJCFUGJK-UHFFFAOYSA-N
XLogP1.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(5-Hydroxy-2-methylpentyl)sulfanylethoxymethoxy]ethyl 2,2-dimethylbutanoate
CID 57554135
[5-(Acetyloxy)-1,3-oxathiolan-2-yl]methyl pentanoate
CID 69986854
2-(1,3-Dioxolan-2-ylmethyl)-3-heptylsulfanylpropanoic acid
CID 172262207
2-(1,3-Dioxolan-2-ylmethyl)-3-nonylsulfanylpropanoic acid
CID 172262219
2-(3,3-Diethoxypropylsulfanyl)-3-methylbutanoic acid
CID 105353715
2-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid
CID 105353846
2-(2,2-Diethoxyethylsulfanyl)-3-methylbutanoic acid
CID 105354218

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxolan-2-ylmethylsulfanylmethyl)pentanoic acid?
The IUPAC name of 2-(1,3-dioxolan-2-ylmethylsulfanylmethyl)pentanoic acid (CID 123351070) is 2-(1,3-dioxolan-2-ylmethylsulfanylmethyl)pentanoic acid.
What is the SMILES notation for 2-(1,3-dioxolan-2-ylmethylsulfanylmethyl)pentanoic acid?
The canonical SMILES for 2-(1,3-dioxolan-2-ylmethylsulfanylmethyl)pentanoic acid is CCCC(CSCC1OCCO1)C(=O)O.
What is the InChIKey of 2-(1,3-dioxolan-2-ylmethylsulfanylmethyl)pentanoic acid?
The InChIKey is HCRYCCFJCFUGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-2-3-8(10(11)12)6-15-7-9-13-4-5-14-9/h8-9H,2-7H2,1H3,(H,11,12).
What are the key properties of 2-(1,3-dioxolan-2-ylmethylsulfanylmethyl)pentanoic acid?
2-(1,3-dioxolan-2-ylmethylsulfanylmethyl)pentanoic acid has a molecular weight of 234.32 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxolan-2-ylmethylsulfanylmethyl)pentanoic acid is sourced from PubChem (CID 123351070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).