(3-acetylsulfanyl-3-methylpentyl) acetate

C10H18O3S — CID 162348801

IUPAC(3-acetylsulfanyl-3-methylpentyl) acetate
SMILESCCC(C)(CCOC(C)=O)SC(C)=O
InChIInChI=1S/C10H18O3S/c1-5-10(4,14-9(3)12)6-7-13-8(2)11/h5-7H2,1-4H3
InChIKeyCVYJGZFKGXWHKF-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.39
Rot. Bonds5

About (3-acetylsulfanyl-3-methylpentyl) acetate

(3-acetylsulfanyl-3-methylpentyl) acetate (PubChem CID 162348801) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is (3-acetylsulfanyl-3-methylpentyl) acetate.

Molecular Properties

Compound Name(3-acetylsulfanyl-3-methylpentyl) acetate
PubChem CID162348801
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name(3-acetylsulfanyl-3-methylpentyl) acetate
SMILESCCC(C)(CCOC(C)=O)SC(C)=O
InChIInChI=1S/C10H18O3S/c1-5-10(4,14-9(3)12)6-7-13-8(2)11/h5-7H2,1-4H3
InChIKeyCVYJGZFKGXWHKF-UHFFFAOYSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-acetylsulfanyl-3-methylpentyl) acetate?
The IUPAC name of (3-acetylsulfanyl-3-methylpentyl) acetate (CID 162348801) is (3-acetylsulfanyl-3-methylpentyl) acetate.
What is the SMILES notation for (3-acetylsulfanyl-3-methylpentyl) acetate?
The canonical SMILES for (3-acetylsulfanyl-3-methylpentyl) acetate is CCC(C)(CCOC(C)=O)SC(C)=O.
What is the InChIKey of (3-acetylsulfanyl-3-methylpentyl) acetate?
The InChIKey is CVYJGZFKGXWHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-5-10(4,14-9(3)12)6-7-13-8(2)11/h5-7H2,1-4H3.
What are the key properties of (3-acetylsulfanyl-3-methylpentyl) acetate?
(3-acetylsulfanyl-3-methylpentyl) acetate has a molecular weight of 218.32 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylsulfanyl-3-methylpentyl) acetate is sourced from PubChem (CID 162348801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).