(3-methoxysulfonylcyclopentyl)methyl 2-(4,4-dimethyl-2-propan-2-ylpentanoyl)sulfanylacetate

C19H34O6S2 — CID 170114839

IUPAC(3-methoxysulfonylcyclopentyl)methyl 2-(4,4-dimethyl-2-propan-2-ylpentanoyl)sulfanylacetate
SMILESCOS(=O)(=O)C1CCC(COC(=O)CSC(=O)C(CC(C)(C)C)C(C)C)C1
InChIInChI=1S/C19H34O6S2/c1-13(2)16(10-19(3,4)5)18(21)26-12-17(20)25-11-14-7-8-15(9-14)27(22,23)24-6/h13-16H,7-12H2,1-6H3
InChIKeyFUPVHXNPVPCZOB-UHFFFAOYSA-N
MW422.61 g/mol
LogP3.64
Rot. Bonds9

About (3-methoxysulfonylcyclopentyl)methyl 2-(4,4-dimethyl-2-propan-2-ylpentanoyl)sulfanylacetate

(3-methoxysulfonylcyclopentyl)methyl 2-(4,4-dimethyl-2-propan-2-ylpentanoyl)sulfanylacetate (PubChem CID 170114839) has the molecular formula C19H34O6S2 and a molecular weight of 422.61 g/mol. Its IUPAC name is (3-methoxysulfonylcyclopentyl)methyl 2-(4,4-dimethyl-2-propan-2-ylpentanoyl)sulfanylacetate.

Molecular Properties

Compound Name(3-methoxysulfonylcyclopentyl)methyl 2-(4,4-dimethyl-2-propan-2-ylpentanoyl)sulfanylacetate
PubChem CID170114839
Molecular FormulaC19H34O6S2
Molecular Weight422.61 g/mol
Exact Mass422.18
IUPAC Name(3-methoxysulfonylcyclopentyl)methyl 2-(4,4-dimethyl-2-propan-2-ylpentanoyl)sulfanylacetate
SMILESCOS(=O)(=O)C1CCC(COC(=O)CSC(=O)C(CC(C)(C)C)C(C)C)C1
InChIInChI=1S/C19H34O6S2/c1-13(2)16(10-19(3,4)5)18(21)26-12-17(20)25-11-14-7-8-15(9-14)27(22,23)24-6/h13-16H,7-12H2,1-6H3
InChIKeyFUPVHXNPVPCZOB-UHFFFAOYSA-N
XLogP3.64
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methoxysulfonylcyclopentyl)methyl 2-(4,4-dimethyl-2-propan-2-ylpentanoyl)sulfanylacetate?
The IUPAC name of (3-methoxysulfonylcyclopentyl)methyl 2-(4,4-dimethyl-2-propan-2-ylpentanoyl)sulfanylacetate (CID 170114839) is (3-methoxysulfonylcyclopentyl)methyl 2-(4,4-dimethyl-2-propan-2-ylpentanoyl)sulfanylacetate.
What is the SMILES notation for (3-methoxysulfonylcyclopentyl)methyl 2-(4,4-dimethyl-2-propan-2-ylpentanoyl)sulfanylacetate?
The canonical SMILES for (3-methoxysulfonylcyclopentyl)methyl 2-(4,4-dimethyl-2-propan-2-ylpentanoyl)sulfanylacetate is COS(=O)(=O)C1CCC(COC(=O)CSC(=O)C(CC(C)(C)C)C(C)C)C1.
What is the InChIKey of (3-methoxysulfonylcyclopentyl)methyl 2-(4,4-dimethyl-2-propan-2-ylpentanoyl)sulfanylacetate?
The InChIKey is FUPVHXNPVPCZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O6S2/c1-13(2)16(10-19(3,4)5)18(21)26-12-17(20)25-11-14-7-8-15(9-14)27(22,23)24-6/h13-16H,7-12H2,1-6H3.
What are the key properties of (3-methoxysulfonylcyclopentyl)methyl 2-(4,4-dimethyl-2-propan-2-ylpentanoyl)sulfanylacetate?
(3-methoxysulfonylcyclopentyl)methyl 2-(4,4-dimethyl-2-propan-2-ylpentanoyl)sulfanylacetate has a molecular weight of 422.61 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxysulfonylcyclopentyl)methyl 2-(4,4-dimethyl-2-propan-2-ylpentanoyl)sulfanylacetate is sourced from PubChem (CID 170114839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).