2-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid

C9H14O4S — CID 117168374

IUPAC2-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid
SMILESO=C(O)CC1COC(C2CCSC2)O1
InChIInChI=1S/C9H14O4S/c10-8(11)3-7-4-12-9(13-7)6-1-2-14-5-6/h6-7,9H,1-5H2,(H,10,11)
InChIKeyJTAVGIWUDRUILT-UHFFFAOYSA-N
MW218.27 g/mol
LogP0.96
Rot. Bonds3

About 2-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid

2-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid (PubChem CID 117168374) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is 2-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid
PubChem CID117168374
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name2-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid
SMILESO=C(O)CC1COC(C2CCSC2)O1
InChIInChI=1S/C9H14O4S/c10-8(11)3-7-4-12-9(13-7)6-1-2-14-5-6/h6-7,9H,1-5H2,(H,10,11)
InChIKeyJTAVGIWUDRUILT-UHFFFAOYSA-N
XLogP0.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Oxo-1,3-dioxolan-4-yl)methyl 5-oxothiolane-3-carboxylate
CID 152294079
Methyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate
CID 15150363
1,4-Dioxa-7-thiaspiro[4.4]nonane-9-carboxylic acid
CID 83817933
2-(Thiolan-3-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094420
2-Hydroxyethyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate
CID 117062552
2-[2-(1,1-Dioxothiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168370
Methyl 2-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetate
CID 117168375
2-[2-Methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168376
Methyl 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetate
CID 117168377
2-[2-(Thian-4-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168472
2-[2-[(1,1-Dioxothiolan-3-yl)methyl]-1,3-dioxolan-4-yl]acetic acid
CID 117168566
2-[2-(Thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetic acid
CID 117168570

Frequently Asked Questions

What is the IUPAC name of 2-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid (CID 117168374) is 2-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid is O=C(O)CC1COC(C2CCSC2)O1.
What is the InChIKey of 2-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is JTAVGIWUDRUILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c10-8(11)3-7-4-12-9(13-7)6-1-2-14-5-6/h6-7,9H,1-5H2,(H,10,11).
What are the key properties of 2-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid?
2-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 218.27 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 117168374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).