(4-methyloxan-4-yl) 3-acetylsulfanyl-2-methylpropanoate

C12H20O4S — CID 138520069

IUPAC(4-methyloxan-4-yl) 3-acetylsulfanyl-2-methylpropanoate
SMILESCC(=O)SCC(C)C(=O)OC1(C)CCOCC1
InChIInChI=1S/C12H20O4S/c1-9(8-17-10(2)13)11(14)16-12(3)4-6-15-7-5-12/h9H,4-8H2,1-3H3
InChIKeyJQDKOFWYGSEDOH-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.01
Rot. Bonds4

About (4-methyloxan-4-yl) 3-acetylsulfanyl-2-methylpropanoate

(4-methyloxan-4-yl) 3-acetylsulfanyl-2-methylpropanoate (PubChem CID 138520069) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is (4-methyloxan-4-yl) 3-acetylsulfanyl-2-methylpropanoate.

Molecular Properties

Compound Name(4-methyloxan-4-yl) 3-acetylsulfanyl-2-methylpropanoate
PubChem CID138520069
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name(4-methyloxan-4-yl) 3-acetylsulfanyl-2-methylpropanoate
SMILESCC(=O)SCC(C)C(=O)OC1(C)CCOCC1
InChIInChI=1S/C12H20O4S/c1-9(8-17-10(2)13)11(14)16-12(3)4-6-15-7-5-12/h9H,4-8H2,1-3H3
InChIKeyJQDKOFWYGSEDOH-UHFFFAOYSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methyloxan-4-yl) 3-methylbutanoate
CID 68788887
(4-methyloxan-4-yl) carbamate
CID 141404618
(4-methyloxan-4-yl) 2,2-dimethylpropanoate
CID 163516705
3-methyl-4-(1-methylcyclopentyl)oxy-4-oxobutanoic acid
CID 155669879
(3-acetylsulfanyl-2-methylpropanoyl)oxymethanesulfonic acid
CID 54535133
S-(2-methyl-3-oxobutyl) ethanethioate;molecular iodine
CID 161490913
propan-2-yl N-[4-(aminomethyl)oxan-4-yl]carbamate
CID 106297630
2-(4-methyloxan-4-yl)oxyacetamide
CID 152901349
(2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanyl-2-methylpropanoate
CID 71323817
ethyl 3-acetylsulfanyl-2-methylpropanoate;ethyl 2-methylprop-2-enoate
CID 160770913
propan-2-yl N-[(4-hydroxyoxan-4-yl)methyl]carbamate
CID 81131007
bis(1-methyl-4-propan-2-ylcyclohexyl) 2-methylpropanedioate
CID 154133778

Frequently Asked Questions

What is the IUPAC name of (4-methyloxan-4-yl) 3-acetylsulfanyl-2-methylpropanoate?
The IUPAC name of (4-methyloxan-4-yl) 3-acetylsulfanyl-2-methylpropanoate (CID 138520069) is (4-methyloxan-4-yl) 3-acetylsulfanyl-2-methylpropanoate.
What is the SMILES notation for (4-methyloxan-4-yl) 3-acetylsulfanyl-2-methylpropanoate?
The canonical SMILES for (4-methyloxan-4-yl) 3-acetylsulfanyl-2-methylpropanoate is CC(=O)SCC(C)C(=O)OC1(C)CCOCC1.
What is the InChIKey of (4-methyloxan-4-yl) 3-acetylsulfanyl-2-methylpropanoate?
The InChIKey is JQDKOFWYGSEDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-9(8-17-10(2)13)11(14)16-12(3)4-6-15-7-5-12/h9H,4-8H2,1-3H3.
What are the key properties of (4-methyloxan-4-yl) 3-acetylsulfanyl-2-methylpropanoate?
(4-methyloxan-4-yl) 3-acetylsulfanyl-2-methylpropanoate has a molecular weight of 260.35 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyloxan-4-yl) 3-acetylsulfanyl-2-methylpropanoate is sourced from PubChem (CID 138520069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).