4-methyl-3-(4-methyloxan-2-yl)pentanethioic S-acid

C12H22O2S — CID 175970719

IUPAC4-methyl-3-(4-methyloxan-2-yl)pentanethioic S-acid
SMILESCC1CCOC(C(CC(=O)S)C(C)C)C1
InChIInChI=1S/C12H22O2S/c1-8(2)10(7-12(13)15)11-6-9(3)4-5-14-11/h8-11H,4-7H2,1-3H3,(H,13,15)
InChIKeyZCEQGRJVUNFKPT-UHFFFAOYSA-N
MW230.37 g/mol
LogP2.92
Rot. Bonds4

About 4-methyl-3-(4-methyloxan-2-yl)pentanethioic S-acid

4-methyl-3-(4-methyloxan-2-yl)pentanethioic S-acid (PubChem CID 175970719) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 4-methyl-3-(4-methyloxan-2-yl)pentanethioic S-acid.

Molecular Properties

Compound Name4-methyl-3-(4-methyloxan-2-yl)pentanethioic S-acid
PubChem CID175970719
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name4-methyl-3-(4-methyloxan-2-yl)pentanethioic S-acid
SMILESCC1CCOC(C(CC(=O)S)C(C)C)C1
InChIInChI=1S/C12H22O2S/c1-8(2)10(7-12(13)15)11-6-9(3)4-5-14-11/h8-11H,4-7H2,1-3H3,(H,13,15)
InChIKeyZCEQGRJVUNFKPT-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-methyloxan-2-yl)pentanethioic S-acid?
The IUPAC name of 4-methyl-3-(4-methyloxan-2-yl)pentanethioic S-acid (CID 175970719) is 4-methyl-3-(4-methyloxan-2-yl)pentanethioic S-acid.
What is the SMILES notation for 4-methyl-3-(4-methyloxan-2-yl)pentanethioic S-acid?
The canonical SMILES for 4-methyl-3-(4-methyloxan-2-yl)pentanethioic S-acid is CC1CCOC(C(CC(=O)S)C(C)C)C1.
What is the InChIKey of 4-methyl-3-(4-methyloxan-2-yl)pentanethioic S-acid?
The InChIKey is ZCEQGRJVUNFKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-8(2)10(7-12(13)15)11-6-9(3)4-5-14-11/h8-11H,4-7H2,1-3H3,(H,13,15).
What are the key properties of 4-methyl-3-(4-methyloxan-2-yl)pentanethioic S-acid?
4-methyl-3-(4-methyloxan-2-yl)pentanethioic S-acid has a molecular weight of 230.37 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-methyloxan-2-yl)pentanethioic S-acid is sourced from PubChem (CID 175970719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).