methyl 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate

C12H20O4S — CID 117168475

IUPACmethyl 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1COC(C)(C2CCSCC2)O1
InChIInChI=1S/C12H20O4S/c1-12(9-3-5-17-6-4-9)15-8-10(16-12)7-11(13)14-2/h9-10H,3-8H2,1-2H3
InChIKeyNAVDNZREYKHBGT-UHFFFAOYSA-N
MW260.35 g/mol
LogP1.82
Rot. Bonds3

About methyl 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate

methyl 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate (PubChem CID 117168475) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is methyl 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate
PubChem CID117168475
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Namemethyl 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1COC(C)(C2CCSCC2)O1
InChIInChI=1S/C12H20O4S/c1-12(9-3-5-17-6-4-9)15-8-10(16-12)7-11(13)14-2/h9-10H,3-8H2,1-2H3
InChIKeyNAVDNZREYKHBGT-UHFFFAOYSA-N
XLogP1.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate with MolForge

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Related Compounds

methyl (2R,3R,4aR,5S,7aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,7,7a-tetrahydrothieno[3,4-b][1,4]dioxine-5-carboxylate
CID 162409782
1,4-Dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid, methyl ester
CID 85594397
diethyl (4R,5R)-2-[(3R)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
CID 11099617
diethyl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
CID 11110371
ethyl (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfanylpropanoate
CID 11448030
Methyl 2-[2-(1,1-dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetate
CID 117168373
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
Methyl 2-[2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]acetate
CID 117168469
2-[2-(1,1-Dioxothian-4-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117168470
Methyl 2-[2-(1,1-dioxothian-4-yl)-2-methyl-1,3-dioxolan-4-yl]acetate
CID 117168471

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate?
The IUPAC name of methyl 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate (CID 117168475) is methyl 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for methyl 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate is COC(=O)CC1COC(C)(C2CCSCC2)O1.
What is the InChIKey of methyl 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate?
The InChIKey is NAVDNZREYKHBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-12(9-3-5-17-6-4-9)15-8-10(16-12)7-11(13)14-2/h9-10H,3-8H2,1-2H3.
What are the key properties of methyl 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate?
methyl 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate has a molecular weight of 260.35 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 117168475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).